QSARs for Endocrine Disruption Priority Setting Database
2:![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}

The Integrated 4-Phase Model

John D. Walker^a^\*, Hong Fang^b^, Roger Perkins^b^ and Weida Tong^c^

a TSCA Interagency Testing Committee (ITC), U.S. Environmental
Protection Agency (M7401), Washington, DC 20460

b Northrop Grumman Information Technology, Jefferson, Arkansas 72079

c National Center for Toxicological Research (NCTR), Jefferson, Arkansas
72079

Abstract

Version 2 of the Endocrine Disruption Priority Setting Database (EDPSD2)
is a decision support tool developed by the U.S. Environmental
Protection Agency. EDPSD2 is organized into 4 categories
(exposure-related, effects‑

\* To receive all correspondence: Phone: (202) 564-7526, Fax: (202)
564-7528, [[E-mail:
walker.johnd@epa.gov]{.underline}](mailto:walker.johnd@epa.gov)

Key words: QSARs, receptor binding, estrogen, EDPSD, Inte­grated 4-Phase

Abbreviations: EDPSD

\- Endocrine Disruption Priority Setting Database

QSARs - Quantitative Structure Activity Relationships

RBAs - receptor binding affinities

FQPA - Food Quality Protection Act

FIFRA - Federal Insecticide, Fungicide, and Rodenticide Act

U.S. EPA - U.S. Environmental Protection Agency

EDSTAC - Endocrine Disruptors Screening and Testing Advisory Committee

MDL - Molecular Design Limited

ISIS - Information Systems\\9 Integrated Scientific In­ formation System

SMILES - Simplified Molecular Input Line Entry System

HQSAR - Hologram QSAR

ER - estrogen receptor

2D - 2 dimensional

3D - 3 dimensional

CAS - Chemical Abstract Service

CoMFA - Comparative Molecular Field Analysis

HSDB - Hazardous Substances Data Bank

RTEC^\\R^ - Registry of Toxic Effects of Chemical Substances

ATSDR - Agency for Toxic Substances Disease Registry

EAFUS - Everything Added to Food in the United States --

AQUIRE - AQUatic toxicity Information REtrieval

> (AQUIRE) database

TERRETOX - Terrestrial Toxicity database

OECD - Organization for Economic Cooperation and Development

SIDS - Screening Information Data Set

ICCA - International Council of Chemical Associations

PLS - partial least squares

related, combined exposure-and effects-related and spe­cially-targeted
priorities) that are supported by several compartments and information
sources. The effects-relat­ed category includes a Quantitative Structure
Activity Relationship compartment that is supported by two models for
predicting estrogen receptor binding affinities of chemicals in EDPSD2.
This paper describes the categories and compartments of EDPSD2 and the
use of the Integrated 4-Phase model to predict the estrogen receptor
binding affinities of chemicals in EDPSD2.

1 Introduction

The 1996 Food Quality Protection Act (FQPA, 21 U.S.C. ßß201 - 415)
requires the U.S. Environmental Protection Agency (U.S. EPA) to
implement programs for screening and testing of pesticide chemical
active ingredients and "inert" formulation ingredients for their ability
to disrupt estrogen functions. In response, the U.S. EPA established the
Endocrine Disruptors Screening and Testing Advisory Committee (EDSTAC).
The EDSTAC recommended that the U.S. EPA create an Endocrine Disruption
Priority Setting Database (EDPSD) as a tool that could be used to assist
rapid sorting and priority setting of chemicals for endocrine disruption
screening and testing.

EDPSD 1 was developed for and demonstrated to EDSTAC at a December 1997
public meeting \[1\]. Quanti­tative Structure Activity Relationships
(QSARs) were not used for EDPSD1 \[2\].

Following the development of EDPSD1, the U.S. EPA developed EDPSD2
(http:/[[www.epa.gov/scipoly/oscpendo/]{.underline}](http://www.epa.gov/scipoly/oscpendo/)
index.htm). EDPSD2 is a multi-user client/server applica­tion developed
using Visual Basic 6.0 for the "front end" screens and user interface,
Microsoft Access97 for the "back end" database, and Seagate Crystal
Reports 7 for the reports
(http:/[[www.erg.com/endocrine).]{.underline}](http://www.erg.com/endocrine).)

The EDPSD2 QSAR compartment includes two inde­pendently-developed
QSAR-based models for predicting

estrogen receptor binding affinities (RBAs). The purpose of this paper
is to discuss:![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}![](media/image2.png){width="0.3236111111111111in"
height="2.6104166666666666in"}

1)  categories and compartments of EDPSD2, and

2)  results from using the Integrated 4-Phase model to

> predict the estrogen RBAs of the 623 chemicals from
>
> EDPSD2.

**2 Methods**

The Integrated 4-Phase model was developed at the U.S. Food and Drug
Administration^×^s National Center for Toxicological Research (NCTR) by
Drs. Hong Fang, Weida Tong, Roger Perkins and others \[3, 4\]. The
Integrated 4-Phase model is composed of four sequential phases (Fig­ure
1).

*Phase I: Filtering* - Two rejection filters, molecular weight \<94 or
\>1000 and no-ring structure, were used to signifi­cantly and with high
confidence eliminate those chemicals extremely unlikely to bind to an
estrogen receptor (ER) \[3\]. These two filters were validated on \~
2000 chemicals whose ER activities were available from the literature.

*Phase I: Active/Inactive Assignment* - The chemicals passing through
Phase I were assigned as YES/NO for ER binding using three different
methods, i.e., structural alerts, pharmacophore searching, and
classification models. While structural alerts identify key 2D
structural features associ­ated with ER binding, pharmacophore searching
identified 3D (3-dimensional) sub-structures important for ER bind­ing.
Classification models used pattern recognition to qualitatively
categorize chemicals into active and inactive subsets on the basis of
their similarity in physicochemical properties. In its current form,
this Phase employs 11 models in parallel, 3 structural alerts \[3\], 7
pharmacophores \[4\] and 1 classification model \[3\], which are able to
identify both strong and weak estrogens, some of these structures are
not

> ![](media/image3.png){width="2.566666666666667in"
> height="2.2569444444444446in"}

**Figure 1.** The Integrated 4-Phase Model.

similar to estradiol, such as kepones \[3\]. These 11 models are
complementary and were designed to distinguish active from inactive
chemicals. Only chemicals identified as inactive by all 11 models were
eliminated from further evaluation in Phase III.

As would be expected from the application of 11 models, a chemical could
be predicted to be active by none, a few, or many of these models. Since
each model identifies specific structural attributes associated with
activity, the number of models predicting that a chemical is active
should tend to increase in direct proportion to its activity. To provide
semi­quantitative activity data for these 11 models, a consensus­ranking
index was developed to provide a score for a chemical by summing the
model^×^s concordance that predicts the chemical as active. The
activities estimated by the consensus-ranking index correlated very well
with the NCTR dataset of measured estrogen RBAs. Thus, this index was
used to estimate semi-quantitatively the predict­ed log RBAs values in
Phase II.

*Phase III: Quantitative Predictions* - In this Phase, 3D chemical
structure assessments, or identification of bioac­tive conformers, and
molecular alignments were used to develop a Comparative Molecular Field
Analysis (CoMFA) model making a more accurate quantitative activity
pre­dictions for chemicals that passed Phase II \[5\]. Both putative
bioactive conformers and proper molecular alignment in the model were
determined based on the recently published 4 ligands-ER crystal
structure. After alignment, the molecules in the training set were
placed in a 3D cubic lattice and the steric and electrostatic
descriptors at each mesh point were calculated based on the L-J (6 - 12)
and Coulombic poten­tials, respectively. About 600 descriptors were
analyzed using the method of partial least-squares (PLS) regression to
derive the CoMFA model. The model had r^2^ \~ 0.91 in fitting and q^2^ =
0.66 in a leave-one-out cross validation, indicating self-consistency
and high predictivity. Chemicals with higher predicted binding affinity
are given higher priority for further evaluation in Phase IV. The CoMFA
model demonstrated good statistical reliability using both internal and
external validation.

*Phase IV: Rule-Based Decision-Making System* - A knowledge-based system
can be used to foster definitive decision making and facilitate priority
assessments of chemicals with high predicted estrogen RBAs. This
involves a multidisciplinary effort that includes computational
chemists, toxicologists, and environmental and regulatory scientists
from different agencies. The system is useful only after incorporating
accumulated human knowledge and expertise (i.e., rules). The following
information should be considered in the final decision making:

1.  Information gained at each phase of the integrated computational
    approach.

2.  Information on human exposure, environmental fate and

> other effects, and chemical production volumes.

3.  Chemical structure novelty, that is, when a structure is

> encountered that is dissimilar to all those that have been
>
> used to train and test the models. For example, care should be taken
> to interpret prediction for chemicals containing metals,
> etc.![](media/image1.png){width="0.8965277777777778in"
> height="0.29305555555555557in"}

Phase IV was not used for this paper.

**3 Results**

The results from using the Integrated 4-Phase model to predict the
estrogen RBAs of 623 EDPSD2 chemicals are summarized in Tables 1 and 2.
One hundred eighty could not be screened for estrogen RBAs. The
remaining 443 could be screened;156 passed Phase I, but 287 did not
(Table 1). The 156 that passed Phase I included 78 that passed Phase II
and 78 that did not pass Phase II. Of the 78 that passed phase II, 35
passed Phase III and 43 did not (Table 1)

Of the 78 chemicals that passed phase II, 59 had Phase II predicted log
RBA ranges \< - 2(Table 2). Of these 59, 39 were predicted to be not
active in Phase III (Table 2). Four (4) of the 12 Phase II chemicals
that had predicted log RBA ranges of -1 \~ 0, were predicted to be not
active in Phase III (Table 2). None of the 7 Phase II chemicals that had
predicted log RBA ranges \> 0, were predicted to be not active in Phase
III (Table 2).

**4 Discussion**

4.1 EDPSD2

The EDPSD2 characterizes the category-compartment­based approach for
priority setting that was recommended by the EDSTAC. Compartment refers
to a group of chemicals that share a common source, i.e., common
exposure, effects, exposure and effects or a special priori­ty.

EDPSD2 is organized into 4 categories: exposure-related,
effects-related, combined exposure-and effects-related and
specially-targeted priorities (Figure 2). Each category in­cludes several
compartments and information sources used to provide data for those
compartments. The exposure category is the largest category; it contains
13 compartments and numerous combined and individual information sources
(Figure 3). Exposure data are important because chemical

Table 1. Number of EDPSD2 chemicals that passed or did not pass
Pre-Phase I and Phases I, II and III of the Integrated 4-Phase model

  -------------------- -------- --------------------------- --------------
                                Number of EDPSD2 chemicals  

                       Total    Pass                        Not pass

  Pre-Phase I          623      443                         180

  Phase I              443      156                         287

  Phase II             156      78                          78

  Phase III            78       35                          43
  -------------------- -------- --------------------------- --------------

exposures have caused adverse effects in the endocrine systems of
humans, domestic animals, birds, fish, and wildlife. The exposure
information sources represent a variety of media encountered by humans
and other species including food, drinking water, surface water,
sediment, soil, etc. Exposure-related information, such as persistence
in the environment, bioaccumulation potential, release to the
environment, and production volume provide an indirect indication of the
likelihood of exposure. The effects-related category contains 7
compartments (Figure 4). For these 7 compartments there are 6
information sources (Hazardous Substances Data Bank (HSDB), Registry of
Toxic Effects of Chemical Substances (RTECS^®^), Agency for Toxic
Sub­stances Disease Registry (ATSDR) Toxicological Profiles, Everything
Added to Food in the United States (EAFUS), AQUatic toxicity Information
REtrieval (AQUIRE) data­base, Terrestrial Toxicity (TERRETOX) database)
and 2 QSARs, the COREPA and the Integrated 4-Phase models (Figure 4).
Detailed descriptions and reference sources for HSDB, RTECS^®^, ATSDR,
EAFUS, AQUIRE and TER­RETOX were provided for EDPSD1 for which they were
also used as data sources \[1\]. The combined exposure-and
effects-related category is weighted toward identifying those chemicals
for which there is both exposure effects related information (Figure 5).
The specially-targeted prior­ities category includes mixtures and
naturally-occurring non steroidal estrogens (Figure 6). Mixtures include
those sub­stances found in products, the environment, and human tissues
and fluids, such as contaminants in human breast milk; phytoestrogens in
soy-based infant formula; mixtures of chemicals commonly found at
hazardous waste sites; pesticide and fertilizer mixtures; disinfection
byproducts; and gasoline. Naturally occurring non-steroidal estrogens\
\
**Table 2**. Number of Phase II EDPSD2 chemicals and Phase III
EDPSD2chemicals associated with Phase II and Phase III predicted log RBA
ranges

Phase II Phase II

EDPSD2 predicted

chemicals log RBA range

> \-

4 \>1.0 3 -2.0 \~ -1.0

1 -3.0 \~ -2.0

3 0.0 \~ 1.0 2 -3.0 \~ -2.0 1 \<-3.0

12 -1.0 \~ 0.0 1 -2.0 \~ -1.0

4 -3.0 \~ -2.0 3 \<-3.0

4 Not Active

30 -3.0 \~ -2.0 3 -2.0 \~ -1.0

5 -3.0 \~ -2.0 2 \<-3.0

20 Not Active

29 \<-3.0 1 -2.0 \~ -1.0

1 -3.0 \~ - 2.0

8 \<-3.0

19 Not Active

![](media/image4.png){width="3.9131944444444446in"
height="1.3166666666666667in"}

Figure 2. Categories of the Endocrine Disruption Priority Setting
Database version 2(EDPSD
2).![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}

![](media/image5.png){width="6.9527777777777775in"
height="4.820138888888889in"}

Figure 3. Compartments and information sources for the exposure category
of the Endocrine Disruption Priority Setting Database version 2 (EDPSD
2).

include natural products derived from plants (phytoestro­gens) and fungi
(mycotoxins).

*4.2 Integrated 4-Phase Model Predicitions*

Binding to the estrogen receptor may be one process in a series of
events proceeding through translation and tran­scription that could
result in reproductive or other effects. However, because of the
promiscuous nature of estrogen receptors \[6\] there may be some
uncertainty when predict­ing estrogen RBAs.

*EDPSD2 chemicals that could not be screened for estrogen RBAs*

To predict estrogen RBAs, the Integrated 4-Phase QSAR-based model
requires that chemicals be assigned SMILES notations \[7-9\]. There were
180 EDPSD2 chem­icals that could not be screened for estrogen RBAs (Table
1). SMILES could not be written for 166 of these EDPSD2 chemicals; the
other 14 contained structures or heavy atoms that could not be modeled.
Examples of chemicals for which SMILES could not be written included
tallow, lard, petroleum resins, turpentine, linseed, corn, soybean,
cottonseed, coconut, peanut and castor oils.

![](media/image6.png){width="6.719444444444444in"
height="2.202777777777778in"}

Figure 4. Compartments and information sources for the effects category
of the Endocrine Disruption Priority Setting Database version 2 (EDPSD
2).![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}

![](media/image7.png){width="3.9298611111111112in"
height="5.0368055555555555in"}

Figure 5. Compartments and information sources for the exposure-effects
category of the Endocrine Disruption Priority Setting Database version 2
(EDPSD 2).

> *Phase I EDPSD2 chemicals*

Of the 443 EDPSD2 chemicals that could be screened by the Integrated
4-Phase model, 156 passed Phase I(Table 1). However, 287 did not pass
Phase I because they did not contain a ring structure or had a molecular
weight \<94 daltons.

> *Phase I EDPSD2 chemicals*

Of the 156 EDPSD2 chemicals that passed Phase I, 78 passed Phase II
(Table 1). Seventy-eight (78) did not pass Phase II because they did not
meet any of the requirements for the 3 structural alerts, 7
pharmacophore queries or the

![](media/image8.png){width="2.3833333333333333in"
height="1.5229166666666667in"}

Figure 6. Compartments and information sources for the special
priorities category of the Endocrine Disruption Priority Setting
Database version 2 (EDPSD
2).![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}

classification and regression tree model in Phase II. For the 78 that
passed Phase II qualitative estrogen RBAs were predicted (Table 2).

> *Phase II EDPSD2 chemicals*

Thirty-five of the 78 EDPSD2 chemicals that passed Phase II also passed
Phase III modeling so quantitative estrogen RBAs predictions could be
made (Table 2). Forty­three of the 78 EDPSD2 chemicals that passed Phase
II were not active in Phase III (Table 2).

*Comparison of Phase II and Phase II predicted log RBA ranges*

For the 29 Phase II EDPSD2 chemicals with predicted log RBAs \< -3, 27
had predicted log RBAs \<-3 or lower in Phase III (Table 2). For the 30
Phase II EDPSD2 chemicals with predicted log RBAs - 3.0 \~ -2.0, 27
additional EDPSD2 chemicals had predicted log RBAs -3.0 \~-2.0 or lower
in Phase III. For the remaining 19 Phase II predictions, all of the
Phase III predictions were lower than the Phase II predictions. These
results suggested that the Phase III predictions were more conservative
than the Phase II predictions. These comparisons became more
conservative as the Phase II predicted log RBAs increased from -1.0 \~
0.0 to \> 1.0 (Table 2).

*Comparing predicted estrogen RBAs with experimental data*

To compare the predicted estrogen RBAs with exper­imental data, 3 data
sources were reviewed:

1)  rat estrogen RBA data from Blair et al. \[10\],

2)  E-Screen data from Soto et al. \[11,12\], and

3)  yeast two-hybrid assay data from Nishihara et al. \[13\].

The experimental rat estrogen RBA data developed by Blair et al. \[10\]
were developed using the rat uterine cytosol estrogen receptor
competitive binding assay. The E-Screen assay was developed to assess
the estrogenicity of environ­mental chemicals using the proliferative
effects of estrogens on MCF-7 cells as an endpoint \[11,12\]. The
Nishihara et al. yeast two-hybrid assay measures ER binding-dependent
transcriptional and translational activities \[13\].

As expected, the experimental rat estrogen RBA data developed by Blair
et al. \[10\] compared most favorably with the Phase III predicted log
RBA ranges because these data were used to develop the Integrated
4-phase model (Table 3). Comparisons of experimental rat estrogen RBA
data correlated with the E-Screen MCF-7 cell proliferation assay data
\[11,12\] and the yeast two-hybrid assay data \[13\], especially for the
lower Phase III predicted log RBA ranges (Table 3). These findings
suggest that estrogen receptor binding may be related to different
levels of biological complexity, e.g., cell proliferation (E-Screen
assay) and ER binding-dependent transcriptional and translational
activ­ities (yeast two-hybrid assay). Additional comparisons of these
assays were described previously \[14\].

**5 Conclusions**

Including the QSAR-based Integrated 4-Phase model in EDPSD2 provided
opportunities to predict estrogen RBAs. Estrogen RBA predictions from
the Integrated 4-Phase model indicated that 50% of the EDPSD2 chemicals
that passed Phase I, passed Phase II, but \<50% of those passed Phase
III. Of the 35 EDPSD2 chemicals that passed Phase III, 17 had predicted
log RBAs \<-3, suggesting their estrogen receptor binding affinity
potential was very weak at best. The remaining18 EDPSD2 chemicals that
passed Phase III had predicted log RBAs ranging from -3 to -1,
suggesting that estrogen receptor binding affinity potential was only
slightly stronger.

Since SMILES, mole files or some other method for describing chemical
structures are needed to develop QSARs, some other non-QSAR modeling
approach will have to be used to screen the estrogen RBAs of the 166
EDPSD2 chemicals for which SMILES could not be written and the 14 EDPSD2
chemicals that could not be modeled. To provide other investigators with
opportunities to meas­ure or predict the RBAs of the 623 EDPSD2 chemicals
the

Table 3. Comparison of Phase III EDPSD2 chemicals predicted log RBA
ranges with experimental data

Phase III Phase III Blair Soto Nishihara

EDPSD2 predicted et al. \[10\] et al. \[11, 12\] et al. \[13\]

chemicals log RBA data data data range

8 -2.0 \~-1.0 3/ - 1.5, -1.8, -2.3 2/ -1.5, -3.5 2/ -0.8, NB

13 - 3.0 \~-2.0 2/ - 2.1, - 3.6 1/ -3.5 3/ -2.0, -3.0, NB

14 \< -3.0 2/ - 3.4, NB 1/ NB 1/ -4.1

43 Not Active 6/ - 4.5, 5NB 3/ -3.5, -4.2, NB 10/-4.0, -4.2, 8NB

Table 4. Chemical Abstract Service (CAS) number, chemical name,
applicable Simplified Molecular Input Line Entry System (SMILES) and
molecular weight (MW) of EDPSD2 chemicals for which estrogen receptor
binding affinities were predicted using the Integrated 4-Phase
model![](media/image9.png){width="0.11666666666666667in"
height="4.879861111111111in"}![](media/image10.png){width="0.29375in"
height="0.8965277777777778in"}![](media/image11.png){width="0.10625in"
height="1.6597222222222223in"}

  ------------- ---------------------------------- ---------------------------------------------- --------
  CAS No.       Chemical Name                      SMILES                                         MW

  000050-00-0   Formaldehyde                       O=C                                            30.03

  000050-21-5   Lactic acid                        O=C( O )C( O )C                                90.08

  000050-70-4   Glucitol, D‑                       OCC(O)C(O)C(O)C(O) CO                          182.17

  000050-81-7   L-Ascorbic acid                    O1C(=O)C(O)=C(O)C1C(O)CO                       176.13

  000050-99-7   D-Glucose                          OCC1C(O)C(O)C(O)C(O)O1                         180.16

  000054-21-7   Sodium salicylate                  Oc1ccccc1C(=O)O\[Na\]                          160.11

  000056-81-5   Glycerol                           OCC(O)CO                                       92.1

  000057-10-3   Palmitic acid                      O=C(O)CCCCCCCCCCCCCCC                          256.43

  000057-11-4   Stearic acid                       O=C(O)CCCCCCCCCCCCCCCCC                        284.49

  000057-13-6   Urea                               O=C(N)N                                        60.06

  000057-50-1   Sucrose                            O(C(C(O)C(O)C1O)CO)C1OC(OC( C2O)CO)(C2O)CO     342.3

  000057-55-6   1,2-Propanediol                    OCC( O )C                                      76.1

  000059-67-6   Nicotinic acid                     O=C( O )c(cccn1)c1                             123.11

  000060-00-4   Acetic acid,                       O=C(O) CN(CCN(CC(=O)O)CC(=O)O) CC(=O) O        292.25
                (ethylenedinitrilo)tetra‑                                                         

  000060-12-8   Phenethyl alcohol                  OCCc(cccc1)c1                                  122.17

  000060-33-3   Linoleic acid                      O=C(O)CCCCCCCC=CCC=CCCCCC                      280.45

  000062-54-4   Calcium acetate                    \[Ca\] (OC(=O)C)OC(=O)C                        158.17

  000064-02-8   Acetic acid,                       \[Na\]OC(=O)CN(CCN(CC(O\[Na\])=O)CC(O\[Na\]    380.17
                (ethylenedinitrilo)tetra-,         )=O )CC(O\[Na\])=O                             
                tetrasodium salt                                                                  

  000064-17-5   Ethyl alcohol                      OCC                                            46.07

  000064-18-6   Formic acid                        O=CO                                           46.03

  000064-19-7   Acetic acid                        O=C(O)C                                        60.05

  000065-85-0   Benzoic acid                       O=C(O)c(cccc1)c1                               122.12

  000067-56-1   Methanol                           OC                                             32.04

  000067-63-0   Isopropyl alcohol                  OC(C)C                                         60.1

  000067-64-1   Methyl ketone                      O=C(C)C                                        58.08

  000067-68-5   Methyl sulfoxide                   O=S(C)C                                        78.13

  000068-04-2   Citric acid, trisodium salt        \[Na\]OC(=O)CC(O)(C(=O)O\[Na\])CC(=O)O\[Na\]   258.07

  000069-65-8   Mannitol, D‑                       OCC( O)C( O)C( O)C( O) CO                      182.17

  000069-72-7   Salicylic acid                     O=C( O )c(c( O )ccc1)c1                        138.12

  000071-23-8   Propyl alcohol                     OCCC                                           60.1

  000071-36-3   Butyl alcohol                      OCCCC                                          74.12

  000071-41-0   1-Pentanol                         OCCCCC                                         88.15

  000071-55-6   Ethane, 1,1,1-trichloro            C(Cl)(Cl)(Cl)C                                 133.41

  000074-84-0   Ethane                             CC                                             30.07

  000074-86-2   Ethyne                             C#C                                            26.04

  000074-98-6   Propane                            C(C)C                                          44.1

  000075-00-3   Ethane, chloro‑                    ClCC                                           64.52

  000075-05-8   Acetonitrile                       N#CC                                           41.05

  000075-28-5   Propane, 2-methyl‑                 C(C)(C)C                                       58.12

  000075-31-0   2-Propanamine                      NC(C)C                                         59.11

  000075-37-6   Ethane, 1,1-difluoro‑              FC(F)C                                         66.05

  000075-45-6   Methane, chlorodifluoro‑           FC(F )Cl                                       86.47

  000075-52-5   Methane, nitro‑                    O=N(=O)C                                       61.04

  000075-65-0   tert-Butyl alcohol                 OC(C)(C)C                                      74.12

  000075-68-3   Ethane, 1-chloro-1,1-difluoro‑     FC(F)(Cl)C                                     100.5

  000075-69-4   Methane, trichlorofluoro‑          FC(Cl)(Cl)Cl                                   137.37

  000075-71-8   Methane, dichlorodifluoro‑         FC(F )( Cl)Cl                                  120.91

  000076-13-1   Ethane,                            FC(F)(C(F)(Cl)Cl)Cl                            187.38
                1,1,2-trichloro-1,2,2-trifluoro‑                                                  

  000077-71-4   Hydantoin, 5,5-dimethyl‑           O=C(NC(C1=O)(C)C)N1                            128.13

  000077-73-6   4,7-Methanoindene, 3a,4,7,7a±      C(C(C=CC12)C1)(C2C=C3)C3                       132.21
                tetrahydro‑                                                                       

  000077-86-1   1,3-Propanediol,                   OCC( N)( CO )CO                                121.14
                2-amino-2-(hydroxymethyl)‑                                                        

  000077-90-7   Citric acid, tributyl ester,       O=C(OC(C(=O)OCCCC)(CC(=O)OCCCC)CC(=O)OCCCC)C   402.49
                acetate                                                                           

  000077-92-9   Citric acid                        O=C(O)C(O)(CC(=O)O)CC(=O)O                     192.13

  000077-99-6   1,3-Propanediol,                   OCC(CC)(CO)CO                                  134.18
                2-ethyl-2-(hydroxymethyl)‑                                                        

  000078-40-0   Phosphoric acid, triethyl ester    O=P(OCC)(OCC)OCC                               182.16

  000078-51-3   Ethanol,2-butoxy-, phosphate (3:1) O=P(OCCOCCCC)(OCCOCCCC)OCCOCCCC                398.48

  000078-59-1   2-Cyclohexen-1-one,                O=C(C=C(CC1(C)C)C)C1                           138.21
                3,5,5-trimethyl‑                                                                  

  000078-70-6   1,6-Octadien-3-ol, 3,7-dimethyl‑   OC(C=C)(CCC=C(C)C)C                            154.25

  000078-78-4   Butane, 2-methyl‑                  C(CC)(C)C                                      72.15

  000078-83-1   1-Propanol, 2-methyl‑              OCC(C)C                                        74.12

  000078-92-2   sec-Butyl alcohol                  OC(CC)C                                        74.12

  000078-93-3   2-Butanone                         O=C(CC)C                                       72.11
  ------------- ---------------------------------- ---------------------------------------------- --------

  ------------------------------------------------------------------------------------- ---------------------------------------- ----------------------------------------- --------
  CAS No.![](media/image10.png){width="0.29375in"                                       Chemical Name                            SMILES                                    MW
  height="0.8965277777777778in"}![](media/image12.png){width="8.958333333333333e-2in"                                                                                      
  height="0.9166666666666666in"}![](media/image13.png){width="9.722222222222222e-2in"                                                                                      
  height="5.9722222222222225e-2in"}![](media/image11.png){width="0.10625in"                                                                                                
  height="1.6597222222222223in"}                                                                                                                                           

  000078-96-6                                                                           2-Propanol, 1-amino‑                     OC(CN)C                                   75.11

  000079-09-4                                                                           Propionic acid                           O=C( O )CC                                74.08

  000079-11-8                                                                           Acetic acid, chloro‑                     O=C( O )CCl                               94.5

  000079-14-1                                                                           Glycolic acid                            O=C( O )CO                                76.05

  000079-24-3                                                                           Ethane, nitro‑                           O=N(=O)CC                                 75.07

  000079-34-5                                                                           Ethane, 1,1,2,2-tetrachloro‑             C(C(Cl)Cl)( Cl)Cl                         167.85

  000079-41-4                                                                           Methacrylic acid                         O=C( O )C(=C)C                            86.09

  000080-05-7                                                                           Phenol, 4,4'-isopropylidenedi‑           Oc(ccc(c1)C(c(ccc( O)c2)c2)( C)C)c1       228.29

  000080-26-2                                                                           p-Menth-1-en-8-ol, acetate               O=C( OC( C( CCC(=C1)C)C1)( C)C) C         196.29

  000080-56-8                                                                           2-Pinene                                 C( C( CC1C2) C1( C)C)(=C2)C               136.24

  000080-62-6                                                                           Methacrylic acid methyl ester            O=C(OC)C(=C)C                             100.12

  000081-07-2                                                                           1,2-Benzisothiazolin-3-one,1,1-dioxide   O=C(NS(=O)(=O)c1cccc2)c12                 183.18

  000084-66-2                                                                           Phthalic acid, diethyl ester             O=C(OCC)c(c(ccc1)C(=O)OCC)c1              222.24

  000084-74-2                                                                           Phthalic acid, dibutyl ester             O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1          278.35

  000085-40-5                                                                           4-Cyclohexene-1,2-dicarboximide          O=C(NC(=O)C1CC=CC2)C12                    151.17

  000085-41-6                                                                           Phthalimide                              O=C(NC(=O)c1cccc2)c12                     147.13

  000085-44-9                                                                           Phthalic anhydride                       O=C( OC(=O)c1cccc2)c12                    148.12

  000085-68-7                                                                           Phthalic acid, benzyl butyl ester        O=C( OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2  312.37

  000088-12-0                                                                           2-Pyrrolidinone,1-ethenyl‑               O=C(N( C=C)CC1)C1                         111.14

  000089-65-6                                                                           D-erythro-Hex-2-enonic acid,             OCC( O)C1C( O)=C( O) C(=O)O1              176.13
                                                                                        .gamma.-lactone                                                                    

  000090-80-2                                                                           Gluconic acid, .delta.-lactone, D‑       O=C(OC(C(O)C1O)CO)C1O                     178.14

  000091-20-3                                                                           Naphthalene                              c(c(ccc1)ccc2)(c1)c2                      128.18

  000091-53-2                                                                           Quinoline,                               O(c(ccc(NC(C=C1C)(C)C)c12)c2)CC           217.31
                                                                                        6-ethoxy-1,2-dihydro-2,2,4-trimethyl‑                                              

  000093-83-4                                                                           Oleamide, N,N-bis(2-hydroxyethyl)‑       O=C(N(CCO)CCO)CCCCCCCC\~CCCCCCCCC         369.59

  000094-36-0                                                                           Benzoyl peroxide                         O=C( OOC(=O)c(cccc1)c1)c(cccc2)c2         242.23

  000095-14-7                                                                           1 H-Benzotriazole                        c1ccc2nnnc2c1                             119.13

  000095-48-7                                                                           o-Cresol                                 Oc(c(ccc1)C)c1                            108.14

  000095-49-8                                                                           Toluene, o-chloro‑                       c(c(ccc1)Cl)(c1)C                         126.59

  000096-29-7                                                                           2-Butanone, oxime                        N( O )=C( CC )C                           87.12

  000096-48-0                                                                           2(3H)-Furanone, dihydro‑                 O=C(OCC1)C1                               86.09

  000097-63-2                                                                           Methacrylic acid, ethyl ester            O=C(OCC)C(=C)C                            114.15

  000097-64-3                                                                           Lactic acid, ethyl ester                 O=C( OCC )C( O )C                         118.13

  000097-85-8                                                                           Isobutyric acid, isobutyl ester          O=C( OCC( C )C )C( C )C                   144.22

  000097-88-1                                                                           Methacrylic acid, butyl ester            O=C(OCCCC)C(=C)C                          142.2

  000097-99-4                                                                           Furfuryl alcohol, tetrahydro‑            O( C( CC1)CO )C1                          102.13

  000098-54-4                                                                           Phenol, p-tert-butyl‑                    Oc(ccc(c1)C( C )( C )C )c1                150.22

  000098-55-5                                                                           p-Menth-1-en-8-ol                        OC( C( CCC(=C1)C)C1)( C) C                154.25

  000098-82-8                                                                           Cumene                                   c(cccc1)(c1)C( C)C                        120.2

  000098-86-2                                                                           Acetophenone                             O=C(c(cccc1)c1)C                          120.15

  000098-94-2                                                                           Cyclohexylamine, N,N-dimethyl‑           N(C(CCCC1)C1)(C)C                         127.23

  000099-76-3                                                                           Benzoic acid, p-hydroxy-, methyl ester   O=C( OC )c(ccc( O )c1)c1                  152.15

  000100-02-7                                                                           Phenol, p-nitro‑                         O=N(=O)c(ccc( O )c1)c1                    139.11

  000100-37-8                                                                           Ethanol, 2-(diethylamino)‑               OCCN(CC)CC                                117.19

  000100-41-4                                                                           Benzene, ethyl‑                          c(cccc1)(c1)CC                            106.17

  000100-51-6                                                                           Benzyl alcohol                           OCc(cccc1)c1                              108.14

  000100-52-7                                                                           Benzaldehyde                             O=Cc(cccc1)c1                             106.13

  000100-97-0                                                                           1,3,5,7-Tetraazatricyclo\[ 3.3.1.13,7\]  N( CN( CN1CN23)C3)( C1)C2                 140.19
                                                                                        decane                                                                             

  000101-02-0                                                                           Phosphorous acid, triphenyl ester        O(c(cccc1)c1)P( Oc(cccc2)c2)Oc(cccc3)c3   310.29

  000101-68-8                                                                           Isocyanic acid, methylenedi-p-phenylene  O=C\~Nc(ccc(c1)Cc(ccc( N=C= O)c2)c2)c1    250.26
                                                                                        ester                                                                              

  000101-86-0                                                                           Cinnamaldehyde, .alpha.-hexyl‑           O=CC(=Cc(cccc1)c1)CCCCCC                  216.33

  000102-60-3                                                                           2-Propanol,                              OC(C)CN( CCN( CC( O)C)CC( O)C)CC( O)C     292.42
                                                                                        1,1',1",1'"-(ethylenedinitrilo)tetra‑                                              

  000102-71-6                                                                           Ethanol, 2,2',2"-nitrilotris‑            OCCN(CCO)CCO                              149.19

  000102-76-1                                                                           Acetin, tri‑                             O=C( OCC( OC(=O)C)COC(=O)C)C              218.21

  000103-11-7                                                                           Acrylic acid, 2-ethylhexyl ester         O=C(OCC(CCCC)CC)C=C                       184.28

  000103-23-1                                                                           Adipic acid, bis(2-ethylhexyl) ester     O=C(OCC(CCCC)CC)CCCCC(=O)OCC( CCCC)CC     370.58

  000103-24-2                                                                           Azelaic acid, bis(2-ethylhexyl) ester    O=C(OCC(CCCC)CC)CCCCCCCC(=O)OCC(CCCC)CC   412.66

  000104-15-4                                                                           p-Toluenesulfonic acid                   O=S(=O)( O )c(ccc(c1)C )c1                172.2

  000104-46-1                                                                           Anisole, p-propenyl‑                     O(c(ccc(c1)C=CC )c1)C                     148.21

  000104-55-2                                                                           Cinnamaldehyde                           O=CC=Cc(cccc1)c1                          132.16

  000104-76-7                                                                           1-Hexanol, 2-ethyl‑                      OCC(CCCC)CC                               130.23

  000106-22-9                                                                           6-Octen-1-ol, 3,7-dimethyl‑              OCCC( CCC=C( C )C )C                      156.27

  000106-24-1                                                                           2,6-Octadien-1-ol, 3,7-dimethyl-, (E)‑   OCC=C(CCC=C(C)C)C                         154.25

  000106-43-4                                                                           Toluene, p-chloro‑                       c(ccc(c1)Cl)(c1)C                         126.59
  ------------------------------------------------------------------------------------- ---------------------------------------- ----------------------------------------- --------

  ------------------------------------------------------------------------ --------------------------------------- --------------------------------------------------- --------
  CAS No.![](media/image9.png){width="0.11666666666666667in"               Chemical Name                           SMILES                                              MW
  height="4.879861111111111in"}![](media/image10.png){width="0.29375in"                                                                                                
  height="0.8965277777777778in"}![](media/image11.png){width="0.10625in"                                                                                               
  height="1.6597222222222223in"}                                                                                                                                       

  000106-44-5                                                              p-Cresol                                Oc(ccc(c1)C)c1                                      108.14

  000106-88-7                                                              Butane, 1,2-epoxy‑                      O( C1CC )C1                                         72.11

  000106-97-8                                                              Butane                                  C(CC)C                                              58.12

  000107-15-3                                                              Ethylenediamine                         NCCN                                                60.1

  000107-18-6                                                              2-Propen-1-ol                           OCC=C                                               58.08

  000107-21-1                                                              Glycol                                  OCCO                                                62.07

  000107-22-2                                                              Glyoxal                                 O=CC=O                                              58.04

  000107-41-5                                                              2,4-Pentanediol, 2-methyl‑              OC(CC(O)(C)C)C                                      118.18

  000107-64-2                                                              Dimethyldioctadecylammonium chloride    N(Cl)(C)(C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC   586.52

  000107-88-0                                                              1,3-Butanediol                          OCCC( O )C                                          90.12

  000107-92-6                                                              Butyric acid                            O=C( O )CCC                                         88.11

  000107-98-2                                                              2-Propanol, 1-methoxy‑                  O(CC(O)C)C                                          90.12

  000108-10-1                                                              2-Pentanone, 4-methyl‑                  O=C(CC(C)C)C                                        100.16

  000108-21-4                                                              Acetic acid, isopropyl ester            O=C(OC(C)C)C                                        102.13

  000108-24-7                                                              Acetic anhydride                        O=C( OC(=O)C )C                                     102.09

  000108-31-6                                                              Maleic anhydride                        O=C1 OC(=O)C=C1                                     98.06

  000108-32-7                                                              Carbonic acid, cyclic propylene ester   O=C(OCC1C)O1                                        102.09

  000108-39-4                                                              Phenol, 3-methyl‑                       Oc(cccc1C)c1                                        108.14

  000108-46-3                                                              1,3-Benzenediol                         Oc(cccc1O )c1                                       110.11

  000108-63-4                                                              Adipic acid, bis(1-methylheptyl) ester  O=C(OC(CCCCCC)C)CCCCC(=O)OC(CCCCCC)C                370.58

  000108-65-6                                                              2-Propanol, 1-methoxy-, acetate         COCC( OC(=O)C )C                                    132.16

  000108-80-5                                                              1,3,5-Triazine-2,4,6(1H,3H,5H)-trione   n(c(nc(n1)O )O )c1O                                 129.08

  000108-83-8                                                              4-Heptanone, 2,6-dimethyl‑              O=C(CC(C)C)CC(C)C                                   142.24

  000108-88-3                                                              Toluene                                 c(cccc1)(c1)C                                       92.14

  000108-93-0                                                              Cyclohexanol                            OC(CCCC1)C1                                         100.16

  000108-94-1                                                              Cyclohexanone                           O=C(CCCC1)C1                                        98.1 5

  000108-95-2                                                              Phenol                                  Oc(cccc1)c1                                         94.11

  000109-52-4                                                              Pentanoic acid                          O=C( O )CCCC                                        102.13

  000109-89-7                                                              Diethylamine                            N(CC)CC                                             73.14

  000109-99-9                                                              Furan, tetrahydro‑                      O(CCC1)C1                                           72.11

  000110-05-4                                                              tert-Butyl peroxide                     O(OC(C)(C)C)C(C)(C)C                                146.23

  000110-12-3                                                              2-Hexanone, 5-methyl‑                   O=C(CCC(C)C)C                                       114.19

  000110-16-7                                                              Maleic acid                             O=C( O )C=CC(=O)O                                   116.07

  000110-17-8                                                              Fumaric acid                            O=C( O )C\~CC(\~O)O                                 116.07

  000110-19-0                                                              Acetic acid, isobutyl ester             O=C(OCC(C)C)C                                       116.16

  000110-27-0                                                              Myristic acid, isopropyl ester          O=C( OC( C)C)CCCCCCCCCCCCC                          270.46

  000110-30-5                                                              Octadecanamide, N,N'-ethylenebis‑       O=C(NCCNC(\~O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC   593.04

  000110-43-0                                                              2-Heptanone                             O=C(CCCCC)C                                         114.19

  000110-44-1                                                              Sorbic acid                             O=C(O)C=CC=CC                                       112.13

  000110-54-3                                                              Hexane                                  C(CCCC)C                                            86.18

  000110-63-4                                                              1,4-Butanediol                          OCCCCO                                              90.12

  000110-64-5                                                              2-Butene-1,4-diol                       OCC=CCO                                             88.11

  000110-80-5                                                              Ethanol, 2-ethoxy‑                      O(CCO)CC                                            90.12

  000110-82-7                                                              Cyclohexane                             C(CCCC1)C1                                          84.16

  000110-91-8                                                              Morpholine                              O(CCNC1)C1                                          87.12

  000110-97-4                                                              2-Propanol, 1,1'-iminodi‑               OC( C )CNCC( O )C                                   133.19

  000111-27-3                                                              Hexyl alcohol                           OCCCCCC                                             102.18

  000111-30-8                                                              Pentanedial                             O=CCCCC=O                                           100.12

  000111-40-0                                                              Diethylenetriamine                      N(CCN)CCN                                           103.17

  0001 11-41-1                                                             Ethanol, 2-\[(2-aminoethyl)amino\]‑     OCCNCCN                                             104.15

  000111-42-2                                                              Ethanol, 2,2'-iminodi‑                  OCCNCCO                                             105.14

  000111-46-6                                                              Ethanol, 2,2'-oxybis‑                   O(CCO)CCO                                           106.12

  000111-60-4                                                              Stearic acid, 2-hydroxyethyl ester      O=C(OCCO)CCCCCCCCCCCCCCCCC                          328.54

  000111-70-6                                                              Heptyl alcohol                          OCCCCCCC                                            116.21

  000111-76-2                                                              Ethanol, 2-butoxy‑                      O(CCCC)CCO                                          118.18

  000111-77-3                                                              Ethanol,2-(2-methoxyethoxy)‑            O(CCOC)CCO                                          120.15

  000111-82-0                                                              Lauric acid, methyl ester               O=C(OC)CCCCCCCCCCC                                  214.35

  000111-87-5                                                              Octyl alcohol                           OCCCCCCCC                                           130.23

  000111-90-0                                                              Ethanol, 2-(2-ethoxyethoxy)‑            O(CCOCC)CCO                                         134.18

  000112-02-7                                                              Ammonium, hexadecyltrimethyl-, chloride CCCCCCCCCCCCCCCCN( Cl)( C)( C) C                    320.01

  000112-05-0                                                              Nonanoic acid                           O=C( O )CCCCCCCC                                    158.24

  000112-07-2                                                              Ethanol, 2-butoxy-, acetate             OC(OCCOCCCC)C                                       160.21

  000112-24-3                                                              Triethylenetetramine                    N(CCNCCN)CCN                                        146.24
  ------------------------------------------------------------------------ --------------------------------------- --------------------------------------------------- --------

  ------------------------------------------------------------------------------------- ---------------------------------------------------------- ------------------------------------------------------ --------
  CAS No.![](media/image10.png){width="0.29375in"                                       Chemical Name                                              SMILES                                                 MW
  height="0.8965277777777778in"}![](media/image12.png){width="8.958333333333333e-2in"                                                                                                                     
  height="0.9166666666666666in"}![](media/image14.png){width="0.1in"                                                                                                                                      
  height="0.12291666666666666in"}![](media/image11.png){width="0.10625in"                                                                                                                                 
  height="1.6597222222222223in"}                                                                                                                                                                          

  000112-27-6                                                                           Triethylene glycol                                         O(CCOCCO)CCO                                           150.18

  000112-30-1                                                                           1-Decanol                                                  OCCCCCCCCCC                                            158.29

  000112-34-5                                                                           Ethanol,2-(2-butoxyethoxy)‑                                O(CCOCCO)CCCC                                          162.23

  000112-39-0                                                                           Palmitic acid, methyl ester                                O=C(OC)CCCCCCCCCCCCCCC                                 270.46

  000112-53-8                                                                           Dodecyl alcohol                                            OCCCCCCCCCCCC                                          186.34

  000112-55-0                                                                           Dodecyl mercaptan                                          SCCCCCCCCCCCC                                          202.4

  000112-57-2                                                                           Tetraethylenepentamine                                     N(CCNCCNCCN)CCN                                        189.31

  000112-62-9                                                                           Oleic acid, methyl ester                                   O=C( OC)CCCCCCCC=CCCCCCCCC                             296.5

  000112-69-6                                                                           Hexadecylamine, N,N-dimethyl‑                              N(CCCCCCCCCCCCCCCC)(C)C                                269.52

  000112-70-9                                                                           1-Tri decanol                                              OCCCCCCCCCCCCC                                         200.37

  000112-80-1                                                                           Oleic acid                                                 O=C(O)CCCCCCCC=CCCCCCCCC                               282.47

  000112-90-3                                                                           9-Octadecenylamine, (Z)‑                                   NCCCCCCCCC=CCCCCCCCC                                   267.5

  000112-92-5                                                                           1-Octadecanol                                              OCCCCCCCCCCCCCCCCCC                                    270.5

  000115-10-6                                                                           Dimethyl ether                                             O(C)C                                                  46.07

  000115-77-5                                                                           Pentaerythritol                                            OCC( CO )( CO )CO                                      136.15

  000115-83-3                                                                           Stearic acid, neopentanetetrayl ester                      O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCC   1202

  000115-95-7                                                                           1,6-Octadien-3-ol, 3,7-dimethyl-, acetate                  O=C(OC(C=C)(CCC=C(C)C)C)C                              196.29

  000117-84-0                                                                           Phthalic acid, dioctyl ester                               O=C(OCCCCCCCC)c(c(ccc1)C(=O)OCCCCCCCC)c1               390.57

  000118-58-1                                                                           Salicylic acid, benzyl ester                               O=C(OCc(cccc1)c1)c(c(O)ccc2)c2                         228.25

  000119-36-8                                                                           Salicylic acid, methyl ester                               O=C(OC)c(c(O)ccc1)c1                                   152.15

  000119-47-1                                                                           p-Cresol, 2,2'-methylenebis\[6-tert-butyl‑                 Oc(c(cc(c1)C) Cc(c( O)c(cc2C)C( C)( C)C)c2)c1C( C) (   340.51
                                                                                                                                                   C)C                                                    

  000119-61-9                                                                           Benzophenone                                               O=C(c(cccc1)c1)c(cccc2)c2                              182.22

  000120-40-1                                                                           Dodecanamide, N,N-bis(2-hydroxyethyl)‑                     O=C(N(CCO)CCO)CCCCCCCCCCC                              287.45

  000120-51-4                                                                           Benzoic acid, benzyl ester                                 O=C(OCc(cccc1)c1)c(cccc2)c2                            212.25

  000121-33-5                                                                           Vanillin                                                   O=Cc(ccc( O )c1OC )c1                                  152.15

  000121-44-8                                                                           Triethylamine                                              N(CC)(CC)CC                                            101.19

  000121-91-5                                                                           Isophthalic acid                                           O=C(O)c(cccc1C(=O)O )c1                                166.13

  000122-19-0                                                                           Ammonium, benzyldimethyloctadecyl-, chloride               CCCCCCCCCCCCCCCCCCN(Cl)(C)(C)Cc1ccccc1                 424.16

  000122-20-3                                                                           2-Propanol, 1,1',1"-nitrilotri‑                            OC(C)CN(CC(O)C)CC(O)C                                  191.27

  000122-40-7                                                                           Cinnamaldehyde, .alpha.-pentyl‑                            O=CC(=Cc(cccc1)c1)CCCCC                                202.3

  000123-17-1                                                                           4-Nonanol, 2,6,8-trimethyl‑                                OC(CC(CC(C)C)C)CC(C)C                                  186.34

  000123-31-9                                                                           Hydroquinone                                               Oc(ccc(O)c1)c1                                         110.11

  000123-38-6                                                                           Propionaldehyde                                            O=CCC                                                  58.08

  000123-42-2                                                                           2-Pentanone, 4-hydroxy-4-methyl‑                           O=C(CC(O)(C)C)C                                        116.16

  000123-77-3                                                                           Formamide, 1,1'-azobis‑                                    O=C(N=NC(=O)N)N                                        116.08

  000123-79-5                                                                           Adipic acid, dioctyl ester                                 O=C(OCCCCCCCC)CCCCC(=O)OCCCCCCCC                       370.58

  000123-86-4                                                                           Acetic acid, butyl ester                                   O=C(OCCCC)C                                            116.16

  000123-95-5                                                                           Stearic acid, butyl ester                                  O=C(OCCCC)CCCCCCCCCCCCCCCCC                            340.6

  000124-04-9                                                                           Adipic acid                                                O=C(O)CCCCC(=O)O                                       146.14

  000124-07-2                                                                           Octanoic acid                                              O=C(O)CCCCCCC                                          144.22

  000124-10-7                                                                           Myristic acid, methyl ester                                O=C(OC)CCCCCCCCCCCCC                                   242.41

  000124-38-9                                                                           Carbon dioxide                                             O=C=O                                                  44.01

  000124-40-3                                                                           Dimethylamine                                              N(C)C                                                  45.08

  000124-68-5                                                                           1-Propanol, 2-amino-2-methyl‑                              OCC(N)(C)C                                             89.14

  000126-30-7                                                                           1,3-Propanediol, 2,2-dimethyl‑                             OCC(CO)(C)C                                            104.15

  000126-86-3                                                                           5-Decyne-4,7-diol, 2,4,7,9-tetramethyl‑                    OC(C#CC(O)(CC(C)C)C)(CC(C)C)C                          226.36

  000126-92-1                                                                           Sulfuric acid, mono(2-ethylhexyl) ester, sodium salt       CCCCC(CC)COS(O\[Na\])(=O)=O                            232.27

  000127-08-2                                                                           Potassium acetate                                          \[K\]OC(=O)C                                           98.14

  000127-09-3                                                                           Sodium acetate                                             CC( O \[Na\] )=O                                       82.03

  000127-39-9                                                                           Succinic acid, sulfo-, 1,4-diisobutyl ester, sodium salt   CC(C)COC(=O)C(S(=O)(=O)O\[Na\] )CC(=O)OCC(C)C          332.35

  000128-37-0                                                                           p-Cresol, 2,6-di-tert-butyl‑                               Oc(c(cc(c1)C) C(C)(C)C)c1C(C)(C)C                      220.36

  000128-44-9                                                                           1,2-Benzisothiazolin-3-one, 1,1-dioxide, sodium salt       O=C1N(\[Na\] )S(=O)(=O)c2ccccc12                       205.16

  000131-11-3                                                                           Phthalic acid, dimethyl ester                              O=C(OC)c(c(ccc1)C(=O)OC)c1                             194.19

  000131-17-9                                                                           Phthalic acid, diallyl ester                               O=C(OCC=C)c(c(ccc1)C(=O)OCC=C)c1                       246.27

  000131-57-7                                                                           Benzophenone, 2-hydroxy-4-methoxy‑                         O=C(c(cccc1)c1)c(c(O)cc(OC)c2)c2                       228.25

  000132-27-4                                                                           2-Biphenylol, sodium salt                                  \[Na\]Oc1ccccc1c2ccccc2                                192.19

  000135-19-3                                                                           2-Naphthol                                                 Oc(ccc(c1ccc2)c2)c1                                    144.17

  000136-51-6                                                                           Hexanoic acid, 2-ethyl-, calcium salt                      \[Ca\](OC(=O)C(CCCC)CC)OC(=O)C(CCCC)C                  312.47

  000136-53-8                                                                           Hexanoic acid, 2-ethyl-, zinc salt                         \[Zn\](OC(=O) C( CC)CCCC)OC(=O)C(CC)CCCC               351.81

  000137-20-2                                                                           Taurine, N-methyl-N-oleoyl-, sodium salt                   CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O\[Na\]          425.61

  000137-40-6                                                                           Propionic acid, sodium salt                                CCC(=O)O\[Na\]                                         96.06

  000139-33-3                                                                           Acetic acid, (ethylenedinitrilo)tetra-, disodium salt      OC(=O)CN(CCN(CC(O)=O)CC(O\[Na\])=O)CC(O\[Na\])=O       336.21

  000139-89-9                                                                           Glycine,                                                   \[Na\]OC(=O)CN(CCO)CCN(CC(=O)O\[Na\])CC(=O)O\[Na\]     344.21
                                                                                        N-(carboxymethyl)-N\~-(2-hydroxyethyl)-N,N'-ethylenedi-,                                                          
                                                                                        trisodium salt                                                                                                    
  ------------------------------------------------------------------------------------- ---------------------------------------------------------- ------------------------------------------------------ --------

+---+-------------------------------+-------------------------------+---+
| C | Chemical Name                 | SMILES                        | M |
| A |                               |                               | W |
| S |                               |                               |   |
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| i |                               |                               |   |
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| 4 |                               |                               |   |
| . |                               |                               |   |
| 8 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
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| i |                               |                               |   |
| n |                               |                               |   |
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| } |                               |                               |   |
| ! |                               |                               |   |
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| m |                               |                               |   |
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| d |                               |                               |   |
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| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
| e |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
| ) |                               |                               |   |
| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 2 |                               |                               |   |
| 9 |                               |                               |   |
| 3 |                               |                               |   |
| 7 |                               |                               |   |
| 5 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| h |                               |                               |   |
| e |                               |                               |   |
| i |                               |                               |   |
| g |                               |                               |   |
| h |                               |                               |   |
| t |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
| ! |                               |                               |   |
| [ |                               |                               |   |
| ] |                               |                               |   |
| ( |                               |                               |   |
| m |                               |                               |   |
| e |                               |                               |   |
| d |                               |                               |   |
| i |                               |                               |   |
| a |                               |                               |   |
| / |                               |                               |   |
| i |                               |                               |   |
| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
| e |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
| ) |                               |                               |   |
| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| 6 |                               |                               |   |
| 2 |                               |                               |   |
| 5 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| h |                               |                               |   |
| e |                               |                               |   |
| i |                               |                               |   |
| g |                               |                               |   |
| h |                               |                               |   |
| t |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfuric acid, monododecyl    | CCCCCCCCCCCCOS(               | 4 |
| 0 | ester, compd. with            | O)(=O)=O.OCCN( CCO)CCO        | 1 |
| 0 | 2,2',2"-nitrilotriethanol     |                               | 5 |
| 1 | (1:1)                         |                               | . |
| 3 |                               |                               | 6 |
| 9 |                               |                               | 6 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Glycine,                      | \[                            | 5 |
| 0 | N,N-bis\[2-\[bis(c            | Na\]OC(CN(CCN(CCN(CC(O\[Na\]) | 0 |
| 0 | arboxymethyl)amino\]ethyl\]-, | =O)CC(O\[Na\])=O)CC(O\[Na\])= | 3 |
| 1 | pentasodium salt              |                               | . |
| 4 |                               |                               | 2 |
| 0 |                               |                               | 6 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetic acid, benzyl ester     | O=C( OCc(cccc1)c1)C           | 1 |
| 0 |                               |                               | 5 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | . |
| 4 |                               |                               | 1 |
| 0 |                               |                               | 8 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Phenol,                       | Oc(ccc(c1)C( CC( C)( C)C) (   | 2 |
| 0 | p-(1,1,3,3-tetramethylbutyl)‑ | C)C)c1                        | 0 |
| 0 |                               |                               | 6 |
| 1 |                               |                               | . |
| 4 |                               |                               | 3 |
| 0 |                               |                               | 3 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acrylic acid butyl ester      | O=C(OCCCC)C\~C                | 1 |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 4 |                               |                               | 1 |
| 1 |                               |                               | 7 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Ethanol, 2-amino‑             | OCCN                          | 6 |
| 0 |                               |                               | 1 |
| 0 |                               |                               | . |
| 1 |                               |                               | 0 |
| 4 |                               |                               | 8 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetic acid ethyl ester       | O=C(OCC)C                     | 8 |
| 0 |                               |                               | 8 |
| 0 |                               |                               | . |
| 1 |                               |                               | 1 |
| 4 |                               |                               | 1 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 3-Penten-2-one, 4-methyl‑     | O=C(C=C(C)C)C                 | 9 |
| 0 |                               |                               | 8 |
| 0 |                               |                               | . |
| 1 |                               |                               | 1 |
| 4 |                               |                               | 5 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetoacetic acid, ethyl ester | O=C(OCC)CC(=O)C               | 1 |
| 0 |                               |                               | 3 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | . |
| 4 |                               |                               | 1 |
| 1 |                               |                               | 4 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Glutamic acid, monosodium     | NC( CCC( O\[Na\] )=O )C( O    | 1 |
| 0 | salt, L‑                      | )=O                           | 6 |
| 0 |                               |                               | 9 |
| 1 |                               |                               | . |
| 4 |                               |                               | 1 |
| 2 |                               |                               | 1 |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Dodecanamide,                 | O=C(NCCO)CCCCCCCCCCC          | 2 |
| 0 | N-(2-hydroxyethyl)‑           |                               | 4 |
| 0 |                               |                               | 3 |
| 1 |                               |                               | . |
| 4 |                               |                               | 3 |
| 2 |                               |                               | 9 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Heptane                       | C(CCCCC)C                     | 1 |
| 0 |                               |                               | 0 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | . |
| 4 |                               |                               | 2 |
| 2 |                               |                               | 1 |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Palmitic acid, isopropyl      | O=C(OC(C)C)CCCCCCCCCCCCCCC    | 2 |
| 0 | ester                         |                               | 9 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 4 |                               |                               | 5 |
| 2 |                               |                               | 1 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Lauric acid                   | O=C(O)CCCCCCCCCCC             | 2 |
| 0 |                               |                               | 0 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | . |
| 4 |                               |                               | 3 |
| 3 |                               |                               | 2 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Oleic acid, potassium salt    | \[K\]OC(=O)CCCCCCCC=CCCCCCCCC | 3 |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | . |
| 4 |                               |                               | 5 |
| 3 |                               |                               | 6 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 9-Octadecen-1-ol, (Z)‑        | OCCCCCCCCC=CCCCCCCCC          | 2 |
| 0 |                               |                               | 6 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 4 |                               |                               | 4 |
| 3 |                               |                               | 9 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Oxalic acid                   | O=C(O)C(=O)O                  | 9 |
| 0 |                               |                               | 0 |
| 0 |                               |                               | . |
| 1 |                               |                               | 0 |
| 4 |                               |                               | 4 |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Copper,                       | \[Cu\]6N2C3=Nc8nc(c0c8ccc     | 5 |
| 0 | \[phthalocyaninato(2-)\]‑     | c0)=Nc9c5ccccc5c(n69)N=c7nc(c | 7 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 4 |                               |                               | 1 |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 2(3H)-Benzothiazolethione     | N(c(c(S1)ccc2)c2)=C1S         | 1 |
| 0 |                               |                               | 6 |
| 0 |                               |                               | 7 |
| 1 |                               |                               | . |
| 4 |                               |                               | 2 |
| 9 |                               |                               | 4 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sodium                        | OCS( O\[Na\] )=O              | 1 |
| 0 | formaldehydesulfoxylate       |                               | 1 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 4 |                               |                               | 0 |
| 9 |                               |                               | 8 |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hexanoic acid, 2-ethyl‑       | O=C(O)C(CCCC)CC               | 1 |
| 0 |                               |                               | 4 |
| 0 |                               |                               | 4 |
| 1 |                               |                               | . |
| 4 |                               |                               | 2 |
| 9 |                               |                               | 2 |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Phenol, p-methoxy‑            | O(c(ccc( O )c1)c1)C           | 1 |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 4 |
| 1 |                               |                               | . |
| 5 |                               |                               | 1 |
| 0 |                               |                               | 4 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfuric acid monododecyl     | CCCCCCCCCCCCOS(=O)(=O)O\[Na\] | 2 |
| 0 | ester sodium salt             |                               | 8 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 5 |                               |                               | 3 |
| 1 |                               |                               | 8 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Phosphoric acid,              | O\                            | 3 |
| 0 | bis(2-ethylhexyl) ester       | ~P(OCC(CCCC)CC)(OCC(CCCC)CC)O | 2 |
| 0 |                               |                               | 2 |
| 2 |                               |                               | . |
| 9 |                               |                               | 4 |
| 8 |                               |                               | 3 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Aluminum,                     | O\~C(O\[Al\](OC(=O)CCCCCCC    | 6 |
| 0 | hydroxybis(stearato)‑         | CCCCCCCCCC)O)CCCCCCCCCCCCCCCC | 1 |
| 0 |                               |                               | 0 |
| 3 |                               |                               | . |
| 0 |                               |                               | 9 |
| 0 |                               |                               | 5 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Decanoic acid                 | CCCCCCCCCC(=O)O               | 1 |
| 0 |                               |                               | 7 |
| 0 |                               |                               | 2 |
| 3 |                               |                               | . |
| 3 |                               |                               | 2 |
| 4 |                               |                               | 7 |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Guanidine, cyano‑             | NC(=NC(#N))N                  | 8 |
| 0 |                               |                               | 4 |
| 0 |                               |                               | . |
| 4 |                               |                               | 0 |
| 6 |                               |                               | 8 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1,3-Pentadiene                | C(=CC=C)C                     | 6 |
| 0 |                               |                               | 8 |
| 0 |                               |                               | . |
| 5 |                               |                               | 1 |
| 0 |                               |                               | 2 |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Guanidine, mononitrate        | O=N(=O)ON(H )=C(N)N           | 1 |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 1 |
| 5 |                               |                               | . |
| 0 |                               |                               | 0 |
| 6 |                               |                               | 8 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Gluconic acid, D‑             | O=C(O)C(O)C(O)C(O)C(O)CO      | 1 |
| 0 |                               |                               | 9 |
| 0 |                               |                               | 6 |
| 5 |                               |                               | . |
| 2 |                               |                               | 1 |
| 6 |                               |                               | 6 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Gluconic acid, monosodium     | \[Na\]OC(=O)C( O )C( O )C( O  | 2 |
| 0 | salt, D‑                      | )C( O )CO                     | 1 |
| 0 |                               |                               | 8 |
| 5 |                               |                               | . |
| 2 |                               |                               | 1 |
| 7 |                               |                               | 4 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sodium benzoate               | \[Na\]OC(=O)c1ccccc1          | 1 |
| 0 |                               |                               | 4 |
| 0 |                               |                               | 4 |
| 5 |                               |                               | . |
| 3 |                               |                               | 1 |
| 2 |                               |                               | 1 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 2                             | N( CSC(N1C )=S )( C1)C        | 1 |
| 0 | H-1,3,5-Thiadiazine-2-thione, |                               | 6 |
| 0 | tetrahydro-3,5-dimethyl‑      |                               | 2 |
| 5 |                               |                               | . |
| 3 |                               |                               | 2 |
| 3 |                               |                               | 7 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Cyclopentasiloxane,           | C\[S                          | 3 |
| 0 | decamethyl‑                   | i\]1(C)O\[Si\](C)(C)O\[Si\](C | 7 |
| 0 |                               | )(C)O\[Si\](C)(C)O\[Si\](C)(C | 0 |
| 5 |                               |                               | . |
| 4 |                               |                               | 7 |
| 1 |                               |                               | 8 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Myristic acid                 | O=C(O)CCCCCCCCCCCCC           | 2 |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 8 |
| 5 |                               |                               | . |
| 4 |                               |                               | 3 |
| 4 |                               |                               | 8 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1,2,4-Benzenetricarboxylic    | O=C(OC(=O)c1ccc(C(=O)O)       | 1 |
| 0 | acid, cyclic 1,2-anhydride    | c2)c12                        | 9 |
| 0 |                               |                               | 2 |
| 5 |                               |                               | . |
| 5 |                               |                               | 1 |
| 2 |                               |                               | 3 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 2-Propanol, aluminum salt     | \[Al\](OC(C)C)(OC(C)C)OC(C)C  | 2 |
| 0 |                               |                               | 0 |
| 0 |                               |                               | 4 |
| 5 |                               |                               | . |
| 5 |                               |                               | 2 |
| 5 |                               |                               | 5 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Cyclotetrasiloxane,           | C\[Si\]1(C)O\[Si\](C)(C       | 2 |
| 0 | octamethyl‑                   | )O\[Si\](C)(C)O\[Si\](C)(C)O1 | 9 |
| 0 |                               |                               | 6 |
| 5 |                               |                               | . |
| 5 |                               |                               | 6 |
| 6 |                               |                               | 2 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Magnesium stearate            | \[Mg\](OC(=O)CCCCCCCCCCCC     | 5 |
| 0 |                               | CCCCC)OC(=O)CCCCCCCCCCCCCCCCC | 9 |
| 0 |                               |                               | 1 |
| 5 |                               |                               | . |
| 5 |                               |                               | 2 |
| 7 |                               |                               | 6 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Stearic acid, zinc salt       | \[Zn\](OC(=O)CCCCCCCCCCCC     | 6 |
| 0 |                               | CCCCC)OC(=O)CCCCCCCCCCCCCCCCC | 3 |
| 0 |                               |                               | 2 |
| 5 |                               |                               | . |
| 5 |                               |                               | 3 |
| 7 |                               |                               | 5 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Succinic acid, sulfo-,        | CCCCC(CC)COC(=O)C             | 4 |
| 0 | 1,4-bis(2-ethylhexyl) ester,  | C(C(=O)OCC(CC)CCCC)S(=O)(=O)O | 2 |
| 0 | sodium salt                   |                               | 2 |
| 5 |                               |                               | . |
| 7 |                               |                               | 5 |
| 7 |                               |                               | 8 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | p-Mentha-1,4(8)-diene         | C(=C(C)C)(CCC(=C1)C)C1        | 1 |
| 0 |                               |                               | 3 |
| 0 |                               |                               | 6 |
| 5 |                               |                               | . |
| 8 |                               |                               | 2 |
| 6 |                               |                               | 4 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Trimethylamine, hydrochloride | CN(H)(Cl)(C)C                 | 9 |
| 0 |                               |                               | 5 |
| 0 |                               |                               | . |
| 5 |                               |                               | 5 |
| 9 |                               |                               | 7 |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Peroxybenzoic acid,           | O=C( OOC( C)( C)C)c(cccc1)c1  | 1 |
| 0 | tert-butyl ester              |                               | 9 |
| 0 |                               |                               | 4 |
| 6 |                               |                               | . |
| 1 |                               |                               | 2 |
| 4 |                               |                               | 3 |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Stearic acid, ethylene ester  | O=C(OCCOC(=O)CCCCCC           | 5 |
| 0 |                               | CCCCCCCCCCC)CCCCCCCCCCCCCCCCC | 9 |
| 0 |                               |                               | 5 |
| 6 |                               |                               | . |
| 2 |                               |                               | 0 |
| 7 |                               |                               | 1 |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetic acid, pentyl ester     | O=C(OCCCCC)C                  | 1 |
| 0 |                               |                               | 3 |
| 0 |                               |                               | 0 |
| 6 |                               |                               | . |
| 2 |                               |                               | 1 |
| 8 |                               |                               | 9 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetic acid, ammonium salt    | N(H)(H)(H)(H)OC(=O)C          | 7 |
| 0 |                               |                               | 7 |
| 0 |                               |                               | . |
| 6 |                               |                               | 0 |
| 3 |                               |                               | 8 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Aluminum stearate             | \[Al\](                       | 8 |
| 0 |                               | OC(=O)CCCCCCCCCCCC            | 7 |
| 0 |                               | CCCCC)(OC(=O)CCCCCCCCCCCCCCCC | 7 |
| 6 |                               |                               | . |
| 3 |                               |                               | 4 |
| 7 |                               |                               | 2 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Propionic acid, 3-ethoxy-,    | O=C(OCC)CCOCC                 | 1 |
| 0 | ethyl ester                   |                               | 4 |
| 0 |                               |                               | 6 |
| 7 |                               |                               | . |
| 6 |                               |                               | 1 |
| 3 |                               |                               | 9 |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Stearic acid, sodium salt     | \[Na\]OC(=O)CCCCCCCCCCCCCCCCC | 3 |
| 0 |                               |                               | 0 |
| 0 |                               |                               | 6 |
| 8 |                               |                               | . |
| 2 |                               |                               | 4 |
| 2 |                               |                               | 7 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 2-Pyrrolidinone, 1-methyl‑    | O=C1CCCN1C                    | 9 |
| 0 |                               |                               | 9 |
| 0 |                               |                               | . |
| 8 |                               |                               | 1 |
| 7 |                               |                               | 3 |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Stearic acid, ammonium salt   | N(H )(H )(H )(H               | 3 |
| 0 |                               | )OC(=O)CCCCCCCCCCCCCCCCC      | 0 |
| 1 |                               |                               | 1 |
| 0 |                               |                               | . |
| 0 |                               |                               | 5 |
| 2 |                               |                               | 2 |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quino                         | Oc(c(c(nc1cc(c(nc             | 3 |
| 0 | \[2,3-b\]acridine-7,14-dione, | (c2ccc3)c3)c4)c2O)ccc5)c5)c14 | 1 |
| 1 | 5,12-dihydro‑                 |                               | 2 |
| 0 |                               |                               | . |
| 4 |                               |                               | 3 |
| 7 |                               |                               | 3 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Ammonium carbamate            | NC(=O)ON( H )(H )(H )H        | 7 |
| 0 |                               |                               | 8 |
| 1 |                               |                               | . |
| 1 |                               |                               | 0 |
| 1 |                               |                               | 7 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Phosphoric acid, 2-ethylhexyl | O=P( Oc1ccccc1)(              | 3 |
| 0 | diphenyl ester                | Oc2ccccc2)OCC( CC)CCCC        | 6 |
| 1 |                               |                               | 2 |
| 2 |                               |                               | . |
| 4 |                               |                               | 4 |
| 1 |                               |                               | 1 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Xylenesulfonic acid, sodium   | \[Na\]OS(=O)(=O)c1ccc(cc1C )C | 2 |
| 0 | salt                          |                               | 0 |
| 1 |                               |                               | 8 |
| 3 |                               |                               | . |
| 0 |                               |                               | 2 |
| 0 |                               |                               | 1 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Cresol                        | Oc1ccccc1C                    | 1 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | 8 |
| 3 |                               |                               | . |
| 1 |                               |                               | 1 |
| 9 |                               |                               | 4 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Naphthalene, methyl‑          | Cc1cccc2ccccc12               | 1 |
| 0 |                               |                               | 4 |
| 1 |                               |                               | 2 |
| 3 |                               |                               | . |
| 2 |                               |                               | 2 |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | C.I. Pigment Green 7          | \[Cu\]763\[N + \]2=C8c1       |   |
| 0 |                               | c(c(                          |   |
| 1 |                               | c(c(c1Cl)Cl)Cl)Cl)C2=Nc4n3c(c |   |
| 3 |                               | 5c4c(c(c(c5Cl)Cl)Cl)Cl)N=C%11 |   |
| 2 |                               | \[N+ \]6=C(N                  |   |
| 8 |                               |                               |   |
| - |                               | =C9N7C(=N8)c%10c9c(c(c(c% 10  |   |
| 5 |                               | Cl ) Cl ) Cl ) Cl )c% 12c% 11 |   |
| 3 |                               | c(c(c(c% 12Cl) Cl ) Cl ) Cl   |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Xylene                        | Cc1ccccc1C                    | 1 |
| 0 |                               |                               | 0 |
| 1 |                               |                               | 6 |
| 3 |                               |                               | . |
| 3 |                               |                               | 1 |
| 0 |                               |                               | 7 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Carbon black                  |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Naphthenic acids, copper      | C(=O)( O\[ Cu\] )CCCCCCC1CC(  | 2 |
| 0 | salts                         | CC1)C                         | 7 |
| 1 |                               |                               | 4 |
| 3 |                               |                               | . |
| 3 |                               |                               | 8 |
| 8 |                               |                               | 7 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+

  ------------------------------------------------------------------------------------- -------------------------------------------------------- ------------------------------------------------------ --------
  CAS No.![](media/image10.png){width="0.29375in"                                       Chemical Name                                            SMILES                                                 MW
  height="0.8965277777777778in"}![](media/image12.png){width="8.958333333333333e-2in"                                                                                                                   
  height="0.9166666666666666in"}![](media/image11.png){width="0.10625in"                                                                                                                                
  height="1.6597222222222223in"}                                                                                                                                                                        

  001338-24-5                                                                           Naphthenic acids                                                                                                

  001338-39-2                                                                           Sorbitan, monolaurate                                    O=C( OCC( C1OCC( C1O)O) O) CCCCCCCCCCC                 346.47

  001338-41-6                                                                           Sorbitan, monostearate                                   O(CC1O)C( C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC             430.63

  001338-43-8                                                                           Sorbitan, monooleate                                     O(CC1O)C( C1O)C(O)COC(=O)CCCCCCCC\~CCCCCCCCC           428.61

  001401-55-4                                                                           Tannins                                                  O=C( C1( C=C( O)C( O)=C( O)C=1)) OC4( C( O)C(          636.48
                                                                                                                                                 OC(=O)C2(=CC( O)                                       

  001560-69-6                                                                           Propionic acid, cobalt(2+ ) salt                         CCC(=O)O\[Co\]OC(=O)CC                                 205.08

  001569-01-3                                                                           2-Propanol,1-propoxy‑                                    O(CC(O)C)CCC                                           118.18

  001592-23-0                                                                           Stearic acid, calcium salt                               CCCCCCCCCCCCCCCCCC(=O)O\[Ca\]OC(=O)CCCCCCCCCCCCCCCCC   607.04

  001643-20-5                                                                           Dodecylamine, N,N-dimethyl-, N-oxide                     O=N(CCCCCCCCCCCC)(C)C                                  229.41

  001675-54-3                                                                           Propane, 2,2-bis\[p-(2,3-epoxypropoxy)phenyl\]‑          O( C1COc(ccc(c2)C(c(ccc( OCC( O3)C3 )c4)c4)( C) C)c2)  340.42
                                                                                                                                                 C1                                                     

  001806-26-4                                                                           Phenol, p-octyl‑                                         Oc(ccc(c1) CCCCCCCC )c1                                206.33

  001843-05-6                                                                           Benzophenone, 2-hydroxy-4-(octyloxy)‑                    O=C(c(cccc1)c1)c(c( O)cc( OCCCCCCCC)c2)c2              326.44

  001934-21-0                                                                           C.I. Acid Yellow 23                                      \[Na\]Oc2c(N                                           556.34
                                                                                                                                                 \~Nc1ccc(cc1)S(O\[Na\])(\~O)\~O)c(nn2c3ccc(cc3)        

  001948-33-0                                                                           Hydroquinone, tert-butyl‑                                Oc(c(cc( O )c1)C( C )( C )C )c1                        166.22

  001984-06-1                                                                           Octanoic acid, sodium salt                               \[Na\]OC(\~O)CCCCCCC                                   166.2

  002050-08-0                                                                           Salicylic acid, pentyl ester                             O=C( OCCCCC)c(c( O)ccc1)c1                             208.26

  002082-79-3                                                                           Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-,        O=C( OCCCCCCCCCCCCCCCCCC)CCc(cc(c( O)c1C( C)( C)C)C(   530.88
                                                                                        octadecyl ester                                          C)( C                                                  

  002235-54-3                                                                           Sulfuric acid, monododecyl ester, ammonium salt          S(=O)(=O) ( O)OCCCCCCCCCCCC                            266.4

  002440-22-4                                                                           p-Cresol, 2-(2H-benzotriazol-2-yl)‑                      Oc1ccc( C)cc1n2nc3ccccc3n2                             225.25

  002492-26-4                                                                           2(3H)-Benzothiazolethione, sodium salt                   c12N=C(S\[Na\] )Sc1cccc2                               189.23

  002530-87-2                                                                           Silane, (3-chloropropyl)trimethoxy‑                      CO\[Si\](CCCCl)(OC)OC                                  198.72

  002717-15-9                                                                           Oleic acid, compd. with 2,2',2"-nitrilotriethanol (1:1)  N( H)( CCO)( CCO)( CCO)OC(=O)CCCCCCCC=CCCCCCCCC        431.66

  002783-94-0                                                                           Sunset Yellow FCF                                        Oc2ccc1cc(ccc1c2N                                      452.37
                                                                                                                                                 =Nc3ccc(cc3)S(O\[Na\])(=O)=O)S(O\[Na\])                

  002786-76-7                                                                           2-Naphtho-o-phenetidide,                                 O=C(Nc(c(OCC)ccc1)c1)c(c(O)c(N=Nc(ccc(C(=O)N)c2)c2)c   454.49
                                                                                        4-\[(p-carbamoylphenyl)azo\]-3-hydroxy‑                                                                         

  002807-30-9                                                                           Ethanol,2-propoxy‑                                       O(CCO)CCC                                              104.15

  002809-21-4                                                                           Phosphonic acid,(1-hydroxyethylidene)di‑                 O=P(O)(O)C(O)(P(=O)(O)O)C                              206.03

  002915-53-9                                                                           Maleic acid, dioctyl ester                               O=C(OCCCCCCCC)C=CC(=O)OCCCCCCCC                        340.51

  003147-75-9                                                                           Phenol,                                                  Oc(c(n(nc(c1ccc2)c2)n1)cc(c3)C(CC(C)(C)C)(C)C)c3       323.44
                                                                                        2-(2H-benzotriazol-2-yl)-4-(1,1,3,3-tetramethylbutyl)‑                                                          

  003164-85-0                                                                           Hexanoic acid, 2-ethyl-, potassium salt                  \[K\]OC(=O)C( CCCC)CC                                  182.31

  003319-31-1                                                                           1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl)      O=C(OCC( CCCC)CC)c(ccc(c1C(=O)OCC( CCCC)CC)C(=O) OCC(  546.79
                                                                                        ester                                                    CC                                                     

  003468-63-1                                                                           C.I. Pigment Orange 5                                    O=N(=O)c(c(N=Nc(c(c(ccc1)cc2)c1)c2O)ccc3N(=O)=O)c3     338.28

  003687-46-5                                                                           Oleic acid, decyl ester                                  O=C(OCCCCCCCCCC)CCCCCCCC\~CCCCCCCCC                    422.74

  003710-84-7                                                                           Ethanamine, N-ethyl-N-hydroxy‑                           ON(CC)CC                                               89.14

  003844-45-9                                                                           C.I. Acid Blue 9, disodium salt                          \[Na\]OS(=O)(=O)c2ccccc2C(c3ccc(cc3)N(                 794.87
                                                                                                                                                 Cc4cccc(c4)S(=O)                                       

  003926-62-3                                                                           Acetic acid, chloro-, sodium salt                        \[Na\]OC(=O)CCl                                        116.48

  004075-81-4                                                                           Propionic acid, calcium salt                             \[ Ca\] ( OC(=O)CC) OC(=O)CC                           186.22

  004080-31-3                                                                           3,5,7-Triaza-1-azoniaadamantane, 1-(3-chloroallyl)-,     ClC=CCN( Cl )( CN( C1)C2)( CN1C3)CN32                  251.16
                                                                                        chloride                                                                                                        

  004316-73-8                                                                           Sarcosine, monosodium salt                               \[Na\]OC(=O)CNC                                        111.08

  004404-43-7                                                                           C.I. Fluorescent Brightening Agent 28                    \[Na\]OS(=O)(=O)c2c(ccc(c2)Nc3nc(nc(n3)N( CCO )CCO     960.95
                                                                                                                                                 )Nc4cc                                                 

  005064-31-3                                                                           Acetic acid, nitrilotri-, trisodium salt                 \[Na\]OC(=O)CN( CC( O \[Na\] )=O )CC( O\[Na\] )=O      257.09

  005131-66-8                                                                           2-Propanol, 1-butoxy‑                                    O(CC(O)C)CCCC                                          132.2

  005281-04-9                                                                           C.I. Pigment Red 57, calcium salt (1:1)                  c12c( N=Nc3c( S(=O)(=O)O)cc( C)cc3)c( O)c(             386.38
                                                                                                                                                 C(=O)O)cc1cccc                                         

  005324-84-5                                                                           1-Octanesulfonic acid, sodium salt                       CCCCCCCCS( O\[Na\] )(=O)=O                             216.27

  005392-40-5                                                                           2,6-Octadienal, 3,7-dimethyl‑                            O=CC=C(CCC=C(C)C)C                                     152.24

  005466-77-3                                                                           2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl     O=C(OCC(CCCC)CC)C=Cc(ccc(OC)c1)c1                      290.41
                                                                                        ester                                                                                                           

  005989-27-5                                                                           p-Mentha-1,8-diene, (R)-(\~)‑                            C(=CCC(C(=C)C)C1)( C1)C                                136.24

  006104-30-9                                                                           Urea, 1,1'-isobutylidenedi‑                              O=C(NC( NC(=O)N )C( C )C )N                            174.2

  006358-31-2                                                                           C.I. Pigment Yellow 74                                   O=C(Nc(c(OC)ccc1)c1)C(N=Nc(c(OC)cc(N(=O)=O)c2)c2)C(=   386.37

  006381-77-7                                                                           D-erythro-Hex-2-enonic acid, .gamma.-lactone, monosodium OCC( O )C1OC(=O)C(=C1 O )O\[Na\]                       198.11
                                                                                        salt                                                                                                            

  006419-19-8                                                                           Phosphonic acid, \[nitrilotris(methylene)\]tri‑          O=P( O)( O)CN( CP(=O) ( O)O)CP(=O)( O)O                299.05

  006846-50-0                                                                           Isobutyric acid, 1-isopropyl-2,2-dimethyltrimethylene    O=C( OCC( C)( C)C( OC(=O)C( C)C)C( C)C)C( C)C          286.42
                                                                                        ester                                                                                                           

  006915-15-7                                                                           Malic acid                                               O=C(O )CC( O )C(=O)O                                   134.09

  006938-94-9                                                                           Adipic acid, diisopropyl ester                           O=C(OC(C)C)CCCCC(=O)OC( C)C                            230.31

  007023-61-2                                                                           C.I. Pigment Red 48, calcium salt (1:1)                  c12c( N=Nc3cc( Cl)c( C)cc3S(=O)(=O)O\[ Ca\]5)c( O)c(   458.89
                                                                                                                                                 C(=O)O5                                                

  007173-62-8                                                                           1,3-Propanediamine, N-9-octadecenyl-, (Z)‑               N(CCCCCCCCC=CCCCCCCCC)CCCN                             324.6

  007440-44-0                                                                           Carbon                                                                                                          12.01

  007580-31-6                                                                           Hexanoic acid, 2-ethyl-, nickel salt                     O=C(C(CC)CCCC)O\[Ni\]OC(=O)C( CC)CCCC                  345.11

  008001-20-5                                                                           Tung oil                                                                                                        

  008001-22-7                                                                           Soybean oil                                                                                                     

  008001-26-1                                                                           Linseed oil                                                                                                     

  008001-29-4                                                                           Cottonseed oil                                                                                                  

  008001-30-7                                                                           Corn oil                                                                                                        

  008001-31-8                                                                           Coconut oil                                                                                                     
  ------------------------------------------------------------------------------------- -------------------------------------------------------- ------------------------------------------------------ --------

  ------------------------------------------------------------------------ ---------------------------------------------------- -------------------------------------------------------- --------
  CAS No.![](media/image9.png){width="0.11666666666666667in"               Chemical Name                                        SMILES                                                   MW
  height="4.879861111111111in"}![](media/image10.png){width="0.29375in"                                                                                                                  
  height="0.8965277777777778in"}![](media/image11.png){width="0.10625in"                                                                                                                 
  height="1.6597222222222223in"}                                                                                                                                                         

  008001-78-3                                                              Castor oil, hydrogenated                                                                                      

  008001-79-4                                                              Castor oil                                                                                                    

  008002-03-7                                                              Peanut oil                                                                                                    

  008002-09-3                                                              Oils, pine                                                                                                    

  008002-13-9                                                              Rape oil                                                                                                      

  008002-26-4                                                              Tall oil                                                                                                      

  008002-43-5                                                              Lecithins                                                                                                     

  008002-50-4                                                              Fats and Glyceridic oils, menhaden                                                                            

  008002-74-2                                                              Paraffin waxes and Hydrocarbon waxes                                                                          

  008006-54-0                                                              Lanolin                                                                                                       

  008006-64-2                                                              Turpentine, oil                                                                                               

  008007-43-0                                                              Sorbitan, sesquioleate                                                                                        

  008007-45-2                                                              Tar,coal                                                                                                      

  008008-20-6                                                              Kerosine, (petroleum)                                                                                         

  008008-57-9                                                              Oils, orange, sweet                                                                                           

  008009-03-8                                                              Petrolatum                                                                                                    

  008013-07-8                                                              Soybean oil, epoxidized                                                                                       

  008016-11-3                                                              Linseed oil, epoxidized                                                                                       

  008016-70-4                                                              Soybean oil, hydrogenated                                                                                     

  008029-43-4                                                              Syrups, hydrolyzed starch                                                                                     

  008030-30-6                                                              Naphtha                                                                                                       

  008030-76-0                                                              Lecithins, soya                                                                                               

  008030-78-2                                                              Quaternary ammonium compounds, trimethyltallow                                                                
                                                                           alkyl, chlorides                                                                                              

  008032-32-4                                                              Ligroine                                                                                                      

  008042-47-5                                                              White mineral oil, (petroleum)                                                                                

  008050-09-7                                                              Rosin                                                                                                         

  008050-15-5                                                              Resin acids and Rosin acids, hydrogenated, Me esters                                                          

  008050-31-5                                                              Resin acids and Rosin acids, esters with glycerol                                                             

  008052-10-6                                                              Tall-oil rosin                                                                                                

  008052-41-3                                                              Stoddard solvent                                                                                              

  008052-42-4                                                              Asphalt                                                                                                       

  008052-48-0                                                              Fatty acids, tallow, sodium salts                                                                             

  008061-52-7                                                              Lignosulfonic acid, calcium salt                     \[Ca\]OS(=O)(=O)CC(Oc3c(cc(cc3)CCCS(=O)(=O)O)OC)Cc1c(c   530.62

  009004-77-7                                                              Poly(oxy-1,2-ethanediyl),                            OCCOCCOCCCC                                              162.23
                                                                           .alpha.-butyl-.omega.-hydroxy‑                                                                                

  009004-82-4                                                              Glycols, polyethylene, mono(hydrogen sulfate),       \[Na\]OS(=O)(=O)OC=COC=COCCCCCCCCCCCC                    372.46
                                                                           dodecyl ether, sodium salt                                                                                    

  009004-96-0                                                              Glycols, polyethylene, monooleate                                                                             

  009004-98-2                                                              Glycols, polyethylene, mono-9-octadecenyl ether,     C(=CCCCCCCCC)CCCCCCCCO                                   268.49
                                                                           (Z)‑                                                                                                          

  009004-99-3                                                              Glycols, polyethylene, monostearate                                                                           

  009005-00-9                                                              Poly(oxy-1,2-ethanediyl),                            C(=CCCCCCCCC)CCCCCCCCO                                   314.56
                                                                           .alpha.-octadecyl-.omega.-hydroxy‑                                                                            

  009005-07-6                                                              Glycols, polyethylene, dioleate                                                                               

  009005-67-8                                                              Sorbitan, monostearate, polyoxyethylene derivs.                                                               

  009005-90-7                                                              Turpentine                                                                                                    

  009016-45-9                                                              Poly(oxy-1,2-ethanediyl),                            c1(ccc(cc1)CCCCCCCCC)OCCO                                264.41
                                                                           .alpha.-(nonylphenyl)-.omega.-hydroxy‑                                                                        

  009046-01-9                                                              Poly(oxy-1,2-ethanediyl),                                                                                     
                                                                           .alpha.-tridecyl-.omega.-hydroxy-, phosphate                                                                  

  012001-85-3                                                              Naphthenic acids, zinc salts                                                                                  

  012068-03-0                                                              ar-Toluenesulfonic acid, sodium salt                 \[Na\]OS(=O)(=O)c1ccc(cc1)C                              194.18

  015708-41-5                                                              Ferrate(1-), \[(ethylenedinitrilo)tetraacetato\]-,   \[Na+ \].Fe\].OC(=O)CN( CCN( CC( O )=O)CC( O )=O)CC( O   334.25
                                                                           sodium                                               )=O                                                      

  015956-58-8                                                              Hexanoic acid, 2-ethyl-, manganese salt              \[ Mn\] ( OC(=O) C( CCCC)CC)OC(=O)C( CCCC)CC             341.35

  018479-58-8                                                              7-Octen-2-ol, 2,6-dimethyl‑                          OC(CCCC(C=C)C)(C)C                                       156.27

  020324-32-7                                                              2-Propanol, 1-(2-methoxy-1-methylethoxy)‑            O(CC(OCC(O)C)C)C                                         148.2

  020324-33-8                                                              2-Propanol,                                          O(CC(OCC(OCC(O)C)C)C)C                                   206.28
                                                                           1-\[2-(2-methoxy-1-methylethoxy)-1-methylethoxy\]‑                                                            

  020824-56-0                                                              Acetic acid, (ethylenedinitrilo)tetra-, diammonium   OC(=O)CN( CC(=O)O)CCN( CC(=O)O)CC(=O)O                   292.25
                                                                           salt                                                                                                          

  021245-02-3                                                              Benzoic acid, p-(dimethylamino)-, 2-ethylhexyl ester O=C( OCC( CCCC)CC)c(ccc( N( C)C)c1)c1                    277.41

  022464-99-9                                                              Hexanoic acid, 2-ethyl-, zirconium salt              \[Zr\](OC(=O)C(CCCC)CC)OC(=O)C(CCCC)CC                   377.64

  024634-61-5                                                              Sorbic acid, potassium salt                          \[K\]OC(=O)C=CC=CC                                       150.22

  024800-44-0                                                              Tripropylene glycol                                  CC(O)COC(C)COC(C)CO                                      192.26

  025013-15-4                                                              Styrene, ar-methyl‑                                  c(ccc1C(=C)C)cc1                                         118.18

  025013-16-5                                                              Phenol, tert-butyl-4-methoxy‑                        COc1ccc(O)c(c1) C( C)( C) C                              180.25

  025154-52-3                                                              Phenol, nonyl‑                                       Oc1ccc(cc1)CCCCCCCCC                                     220.36

  025155-30-0                                                              Benzenesulfonic acid, dodecyl-, sodium salt          \[Na\]OS(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC                   348.48

  025265-71-8                                                              Propanol, oxybis‑                                    CC( O )COCC( O )C                                        134.18

  025265-77-4                                                              Propanoic acid, 2-methyl-, monoester with            O=C(OCC(C(C(C)C)O)(C)C)C(C)C                             216.32
                                                                           2,2,4-trimethyl-1,3-pentanediol                                                                               

  025321-41-9                                                              Benzenesulfonic acid, dimethyl‑                      O=(=O)(c1ccc(cc1C )C )O                                  186.23
  ------------------------------------------------------------------------ ---------------------------------------------------- -------------------------------------------------------- --------

  ------------------------------------------------------------------------------------- --------------------------------------------------------- ------------------------------------------------------ --------
  CAS No.![](media/image10.png){width="0.29375in"                                       Chemical Name                                             SMILES                                                 MW
  height="0.8965277777777778in"}![](media/image12.png){width="8.958333333333333e-2in"                                                                                                                    
  height="0.9166666666666666in"}![](media/image15.png){width="9.652777777777778e-2in"                                                                                                                    
  height="0.12291666666666666in"}![](media/image11.png){width="0.10625in"                                                                                                                                
  height="1.6597222222222223in"}                                                                                                                                                                         

  025322-68-3                                                                           Glycols, polyethylene                                                                                            

  025322-69-4                                                                           Glycols, polypropylene                                    OC( COC( CO )C )C                                      

  025339-17-7                                                                           Isodecyl alcohol                                          OCCCCCCCC(C)C                                          158.29

  025496-72-4                                                                           Olein, mono‑                                              O=C( OCC( O)CO)CCCCCCCC=CCCCCCCCC                      356.55

  025498-49-1                                                                           Tripropylene glycol monomethyl ether                      OCC( OC( COC( COC)C)C)C                                206.28

  025550-98-5                                                                           Phosphorous acid, diisodecyl phenyl ester                 O=P(c1ccccc1)( OCCCCCCCC( C)C)OCCCCCCCC( C)C           438.64

  025956-17-6                                                                           2-Naphthalenesulfonic acid,                               COc1cc(c(C)cc1N                                        496.42
                                                                                        6-hydroxy-5-\[(2-methoxy-5-methyl-4-sulfophenyl)azo\]-,   =Nc2c(O)ccc3cc(ccc23)S(O\[Na\])(=O)=O)S                
                                                                                        disodium salt                                                                                                    

  025973-55-1                                                                           Phenol, 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentyl‑      Oc(c(cc(c1)C( CC)( C)C)C( CC)( C)C)c1n(nc(c2ccc3)c3)n2 351.5

  026183-52-8                                                                           Poly(oxy-1,2-ethanediyl), .alpha.-decyl-.omega.-hydroxy‑                                                         

  026264-05-1                                                                           Benzenesulfonic acid, dodecyl-, compd. with                                                                      
                                                                                        isopropylamine (1:1)                                                                                             

  026264-06-2                                                                           Benzenesulfonic acid, dodecyl-, calcium salt              CCCCCCCCCCCCc1ccc( S(=O)(=O)O\[ Ca\] OS(=O)(=O)c2ccc(  691.06
                                                                                                                                                  CCCC                                                   

  026266-57-9                                                                           Sorbitan, monopalmitate                                   O=C( OCC( C( C( C( O)CO) O)O)O) CCCCCCCCCCCCCCC        420.59

  026266-58-0                                                                           Sorbitan,trioleate                                        OCC( C(C(C(COC(=O)CCCCCCCC\~CCCCCCCCC)OC(=O)CCCCCCCC=C 1504.5

  026401-27-4                                                                           Phosphorous acid, isooctyl diphenyl ester                 O=P( Oc1ccccc1)( Oc2ccccc2)CCCCCC( C)C                 346.41

  026447-10-9                                                                           Xylenesulfonic acid, ammonium salt                        Cc1cc( S(=O)(=O)ON(H )( H )(H )H )cc( C )c1            203.26

  026523-78-4                                                                           Phenol, nonyl-, phosphite (3:1)                           CCCCCCCCCc1ccc(cc1)OP( Oc2cccc(c2)CCCCCCCCC)Oc3ccc(cc  689.02

  026544-23-0                                                                           Phosphorous acid, isodecyl diphenyl ester                 CC( CCCCCCCOP( Oc1ccccc1)Oc2ccccc2)C                   374.46

  026635-93-8                                                                           Glycols, polyethylene, (9-octadecenylimino)diethylene                                                            
                                                                                        ether, (Z)‑                                                                                                      

  026761-40-0                                                                           Phthalic acid, diisodecyl ester                           CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC( C)C          446.68

  027138-31-4                                                                           Dipropylene glycol, dibenzoate                            O=C(c1ccccc1)OCC(OC(COC(=O)c2ccccc2)C)C                342.39

  027176-87-0                                                                           Benzenesulfonic acid, dodecyl‑                            O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O                       326.5

  027177-77-1                                                                           Benzenesulfonic acid, dodecyl-, potassium salt            O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)O\[K\]                  364.59

  027193-28-8                                                                           Phenol, octyl‑                                            Oc(ccc1CCCCCCCC )cc1                                   206.33

  027193-86-8                                                                           Phenol, dodecyl‑                                          Oc1cccc(c1)CCCCCCCCCCCC                                262.44

  027251-75-8                                                                           1,2,4-Benzenetricarboxylic acid, triisooctyl ester        O=C(c1cc(ccc1C(=O)OCCCCCC( C)C)C(=O)OCCCCCC( C)C)OCCCC 546.79

  027253-31-2                                                                           Neodecanoic acid, cobalt salt                             \[ Co\]( OC(=O) CC( C)( C)CC( C)( C)C)OC(=O) CC( C)(   401.46
                                                                                                                                                  C)CC( C)( C)C                                          

  027323-41-7                                                                           Benzenesulfonic acid, dodecyl-, compd. with                                                                      
                                                                                        2,2',2"-nitrilotris\[ethanol\] (1:1)                                                                             

  028188-24-1                                                                           Stearic acid, triester with pentaerythritol               O=C(CCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(   935.56

  028348-53-0                                                                           ar-Cumenesulfonic acid, sodium salt                       \[Na\]OS(=O)(=O)c1ccc(cc1)C( C )C                      222.24

  028519-02-0                                                                           Benzenesulfonic acid, dodecyloxydi-, disodium salt        c1cc( S(=O)(=O)O\[Na\] )cc(c1)Oc2cc( S(=O)(=O)O\[Na\]  542.62
                                                                                                                                                  )cc( CC                                                

  028553-12-0                                                                           Phthalic acid, diisononyl ester                           O=C(c1ccccc1C(=O)OCCCCCCC( C)C)OCCCCCCC( C)C           418.62

  028987-17-9                                                                           Phenol, nonyl-, barium salt                               \[ Ba\] ( Oc2cc(ccc2)CCCCCCCCC)Oc1cc(ccc1)CCCCCCCCC    576.03

  029385-43-1                                                                           1H-Benzotriazole, methyl‑                                 Cc1cccc2c1N=NN2                                        133.15

  029761-21-5                                                                           Phosphoric acid, isodecyl diphenyl ester                  O=P(Oc1ccccc1)( Oc2ccccc2)OCCCCCCCC(C)C                390.46

  029806-73-3                                                                           Palmitic acid, 2-ethylhexyl ester                         O=C(OCC(CCCC)CC)CCCCCCCCCCCCCCC                        368.65

  029911-28-2                                                                           2-Propanol, 1-(2-butoxy-1-methylethoxy)‑                  O(CC(OCC(O)C)C)CCCC                                    190.29

  031566-31-1                                                                           Octadecanoic acid, monoester with 1,2,3-propanetriol      OCC( O)COC(=O)CCCCCCCCCCCCCCCCC                        358.57

  032687-78-8                                                                           Hydrazine,                                                O=C( NNC(=O)CCc(cc(c( O)c1C( C)( C)C)C( C)(            552.8
                                                                                        1,2-bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamoyl)‑       C)C)c1)CCc(cc(                                         

  034590-94-8                                                                           Dipropylene glycol monomethyl ether                       COC( C )COCC( C )O                                     148.2

  036445-71-3                                                                           Benzenesulfonic acid, decyl(sulfophenoxy)-, disodium salt                                                        

  036653-82-4                                                                           1-Hexadecanol                                             OCCCCCCCCCCCCCCCC                                      242.45

  037220-82-9                                                                           9-Octadecenoic acid (Z)-, ester with 1,2,3-propanetriol   CCCCCCCCC=CCCCCCCCC(=O)OCC( CO)O                       356.55

  037764-25-3                                                                           Acetamide, 2,2-dichloro-N,N-di-2-propenyl‑                O=C( N( CC=C)CC=C)C( Cl )Cl                            208.09

  037971-36-1                                                                           1,2,4-Butanetricarboxylic acid, 2-phosphono‑              O=C(O)C(P(=O)(O)O)(CC(=O)O)CCC(=O)O                    270.13

  039464-70-5                                                                           Poly(oxy-1,2-ethanediyl),                                 OP(=O)( OCCOc1ccccc1)O                                 218.15
                                                                                        .alpha.-phenyl-.omega.-hydroxy-, phosphate                                                                       

  051274-00-1                                                                           C.I. Pigment Yellow 42                                                                                           

  051811-79-1                                                                           Poly(oxy-1,2-ethanediyl),                                 P(=O)( Oc1ccc(cc1) CCCCCCCCC)( OCC( O)CO)O             374.42
                                                                                        .alpha.-(nonylphenyl)-.omega.-hydroxy-, phosphate                                                                

  052829-07-9                                                                           Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl)  O=C(OC(CC(NC1(C)C)(C)C)C1)CCCCCCCCC(=O)OC( CC(NC2(C)C  480.74
                                                                                        ester                                                                                                            

  052836-31-4                                                                           Oxazolidine, 3-(dichloroacetyl)-2,2,5-trimethyl‑          O=C( N( CC( O1)C)C1( C)C)C( Cl) Cl                     226.1

  053980-88-4                                                                           2-Cyclohexene-1-octanoic acid, 5(or 6)-carboxy-4-hexyl‑   O=C(C1CC( CCC1CCCCCCCC(=O)O)CCCCCC)O                   354.53

  055406-53-6                                                                           Carbamic acid, butyl-, 3-iodo-2-propynyl ester            O=C(OCC#CI )NCCCC                                      281.09

  061788-44-1                                                                           Phenol,styrenated                                         Oc1c(cccc1)C=C                                         120.15

  061788-47-4                                                                           Fatty acids, coco                                                                                                

  061788-59-8                                                                           Fatty acids, coco, Me esters                                                                                     

  061788-89-4                                                                           Fatty acids, C18-unsatd., dimers                          O=C(C=CCCCCCCCCCCCCC=CC(=O)O)O                         310.44

  061789-01-3                                                                           Fatty acids, tall-oil, epoxidized, 2-ethylhexyl esters                                                           

  061789-30-8                                                                           Fatty acids, coco, potassium salts                                                                               

  061789-31-9                                                                           Fatty acids, coco, sodium salts                                                                                  

  061789-40-0                                                                           1-Propanaminium, 3-amino-N-(carboxymethyl)-N,N-dimethyl-,                                                        
                                                                                        N-coco acyl derivs., inner salts                                                                                 

  061789-51-3                                                                           Naphthenic acids, cobalt salts                                                                                   

  061789-65-9                                                                           Resin acids and Rosin acids, aluminum salts                                                                      

  061789-72-8                                                                           Quaternary ammonium compounds, benzyl(hydrogenated tallow                                                        
                                                                                        alkyl)dimethyl, chlorides                                                                                        

  061789-73-9                                                                           Quaternary ammonium compounds, benzylbis(hydrogenated                                                            
                                                                                        tallow alkyl)methyl, chlorides                                                                                   
  ------------------------------------------------------------------------------------- --------------------------------------------------------- ------------------------------------------------------ --------

+---+-------------------------------+-------------------------------+---+
| C | Chemical Name                 | SMILES                        | M |
| A |                               |                               | W |
| S |                               |                               |   |
| N |                               |                               |   |
| o |                               |                               |   |
| . |                               |                               |   |
| ! |                               |                               |   |
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| 2 |                               |                               |   |
| 9 |                               |                               |   |
| 3 |                               |                               |   |
| 7 |                               |                               |   |
| 5 |                               |                               |   |
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| . |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
| ! |                               |                               |   |
| [ |                               |                               |   |
| ] |                               |                               |   |
| ( |                               |                               |   |
| m |                               |                               |   |
| e |                               |                               |   |
| d |                               |                               |   |
| i |                               |                               |   |
| a |                               |                               |   |
| / |                               |                               |   |
| i |                               |                               |   |
| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
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| 1 |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
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| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| 6 |                               |                               |   |
| 2 |                               |                               |   |
| 5 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| h |                               |                               |   |
| e |                               |                               |   |
| i |                               |                               |   |
| g |                               |                               |   |
| h |                               |                               |   |
| t |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 6 | compounds, dicoco             |                               |   |
| 1 | alkyldimethyl, chlorides      |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 6 | compounds, bis(hydrogenated   |                               |   |
| 1 | tallow alkyl)dimethyl, Me     |                               |   |
| 7 | sulfates                      |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfonic acids, petroleum,    |                               |   |
| 6 | calcium salts                 |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Tallow                        |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Lard                          |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, tall-oil         |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Resin acids and Rosin acids,  |                               |   |
| 6 | potassium salts               |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Resin acids and Rosin acids,  |                               |   |
| 6 | sodium salts                  |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, coco, compds.    |                               |   |
| 6 | with diethanolamine           |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, tall-oil,        |                               |   |
| 6 | diesters with polyethylene    |                               |   |
| 1 | glycol                        |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Ethanol, 2,2'-iminobis-,      |                               |   |
| 6 | N-coco alkyl derivs.          |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Ethanol, 2,2'-iminobis-,      |                               |   |
| 6 | N-coco alkyl derivs.,         |                               |   |
| 1 | N-oxides                      |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, tall-oil,        |                               |   |
| 6 | monoesters with sorbitan      |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffin waxes and            |                               |   |
| 6 | Hydrocarbon waxes,            |                               |   |
| 3 | microcryst.                   |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffin waxes and            |                               |   |
| 6 | Hydrocarbon waxes, chloro     |                               |   |
| 3 |                               |                               |   |
| 4 |                               |                               |   |
| 4 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Castor oil, dehydrated        |                               |   |
| 6 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Resin acids and Rosin acids,  |                               |   |
| 6 | hydrogenated, esters with     |                               |   |
| 4 | pentaerythritol               |                               |   |
| 3 |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1H-Benzotriazole, 4(or        | Cc1cc2N( \[Na\] )N=Nc2cc1     | 1 |
| 6 | 5)-methyl-, sodium salt       |                               | 5 |
| 4 |                               |                               | 5 |
| 6 |                               |                               | . |
| 6 |                               |                               | 1 |
| 5 |                               |                               | 4 |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Naphtha, (petroleum), heavy   |                               |   |
| 6 | straight-run                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | light paraffinic              |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | heavy paraffinic              |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | light naphthenic              |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | heavy naphthenic              |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | light catalytic cracked       |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Naphtha, (petroleum), heavy   |                               |   |
| 6 | alkylate                      |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Residues, (petroleum),        |                               |   |
| 6 | catalytic reformer            |                               |   |
| 4 | fractionator                  |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | acid-treated light            |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Petroleum resins              |                               |   |
| 6 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hydrocarbon waxes,            |                               |   |
| 6 | (petroleum), clay-treated     |                               |   |
| 4 | microcryst.                   |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffin waxes, (petroleum),  |                               |   |
| 6 | clay-treated                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | hydrotreated middle           |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | hydrotreated light            |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffin waxes, (petroleum),  |                               |   |
| 6 | hydrotreated                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | hydrotreated heavy paraffinic |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | hydrotreated light paraffinic |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | solvent-dewaxed light         |                               |   |
| 4 | paraffinic                    |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Slack wax, (petroleum)        |                               |   |
| 6 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | solvent-dewaxed heavy         |                               |   |
| 4 | paraffinic                    |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Kerosine, (petroleum),        |                               |   |
| 6 | hydrodesulfurized             |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Solvent naphtha, (petroleum), |                               |   |
| 6 | medium aliph.                 |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Solvent naphtha, (petroleum), |                               |   |
| 6 | light aliph.                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Solvent naphtha, (petroleum), |                               |   |
| 6 | heavy arom.                   |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Solvent naphtha, (petroleum), |                               |   |
| 6 | light arom.                   |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Solvent naphtha, (petroleum), |                               |   |
| 6 | heavy aliph.                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alkenes, C\> 10 .alpha.‑      | CCCCCCCCC\~C                  | 1 |
| 6 |                               |                               | 4 |
| 4 |                               |                               | 0 |
| 7 |                               |                               | . |
| 4 |                               |                               | 2 |
| 3 |                               |                               | 7 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffins, (petroleum),       |                               |   |
| 6 | normal C5-20                  |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Rosin, hydrogenated           |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 9 |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, C8-18 and        | O=C(C=CC=CC=CC=CC=C)O         | 1 |
| 6 | C18-unsatd.                   |                               | 7 |
| 7 |                               |                               | 6 |
| 7 |                               |                               | . |
| 0 |                               |                               | 2 |
| 1 |                               |                               | 2 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, C8-18 and        |                               |   |
| 6 | C18-unsatd., potassium salts  |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, C8-18 and        |                               |   |
| 6 | C18-unsatd., sodium salts     |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alcohols, C16-18              | CCCCCCCCCCCCCCCCO             | 2 |
| 6 |                               |                               | 4 |
| 7 |                               |                               | 2 |
| 7 |                               |                               | . |
| 6 |                               |                               | 4 |
| 2 |                               |                               | 5 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | heavy arom.                   |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | light arom.                   |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Benzenesulfonic acid,         |                               |   |
| 6 | mono-C10-16-alkyl derivs.,    |                               |   |
| 8 | sodium salts                  |                               |   |
| 0 |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Imidazolium compounds,        |                               |   |
| 6 | 4,5                           |                               |   |
| 8 | -dihydro-1-methyl-2-nortallow |                               |   |
| 1 | alkyl-1-(2-tallow             |                               |   |
| 2 | amidoethyl), Me sulfates      |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1-Propanaminium,              |                               |   |
| 6 | N-(3-aminopropyl)-2-h         |                               |   |
| 8 | ydroxy-N,N-dimethyl-3-sulfo-, |                               |   |
| 1 | N-coco acyl derivs.,          |                               |   |
| 3 | hydroxides,                   |                               |   |
| 9 |                               |                               |   |
| - | inner salts                   |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amides, coco,                 |                               |   |
| 6 | N-(hydroxyethyl)              |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 4 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Paraffin waxes and            |                               |   |
| 6 | Hydrocarbon waxes, oxidized   |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, coco, monoesters |                               |   |
| 6 | with sorbitan                 |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 5 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amides, coco,                 |                               |   |
| 6 | N                             |                               |   |
| 8 | -\[3-(dimethylamino)propyl\], |                               |   |
| 1 | N-oxides                      |                               |   |
| 5 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Ethanol,                      | O=P( OCCN( CCOP(=O)( O)O      | 4 |
| 6 | 2,2',2"-nitrilotris-,         | )CCOP(=O)( O)O \[Na\] )( O)O  | 1 |
| 8 | tris(dihydrogen phosphate)    |                               | 1 |
| 1 | (ester), sodium salt          |                               | . |
| 7 |                               |                               | 1 |
| 1 |                               |                               | 1 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | C.I. Pigment Yellow 119       |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 8 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+

+---+-------------------------------+-------------------------------+---+
| C | Chemical Name                 | SMILES                        | M |
| A |                               |                               | W |
| S |                               |                               |   |
| N |                               |                               |   |
| o |                               |                               |   |
| . |                               |                               |   |
| ! |                               |                               |   |
| [ |                               |                               |   |
| ] |                               |                               |   |
| ( |                               |                               |   |
| m |                               |                               |   |
| e |                               |                               |   |
| d |                               |                               |   |
| i |                               |                               |   |
| a |                               |                               |   |
| / |                               |                               |   |
| i |                               |                               |   |
| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
| e |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
| ) |                               |                               |   |
| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 2 |                               |                               |   |
| 9 |                               |                               |   |
| 3 |                               |                               |   |
| 7 |                               |                               |   |
| 5 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| h |                               |                               |   |
| e |                               |                               |   |
| i |                               |                               |   |
| g |                               |                               |   |
| h |                               |                               |   |
| t |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
| ! |                               |                               |   |
| [ |                               |                               |   |
| ] |                               |                               |   |
| ( |                               |                               |   |
| m |                               |                               |   |
| e |                               |                               |   |
| d |                               |                               |   |
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| a |                               |                               |   |
| / |                               |                               |   |
| i |                               |                               |   |
| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
| e |                               |                               |   |
| 1 |                               |                               |   |
| 2 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
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| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 8 |                               |                               |   |
| . |                               |                               |   |
| 9 |                               |                               |   |
| 5 |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| e |                               |                               |   |
| - |                               |                               |   |
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| n |                               |                               |   |
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| . |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
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| 4 |                               |                               |   |
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| . |                               |                               |   |
| 1 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| 6 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
| ! |                               |                               |   |
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| m |                               |                               |   |
| a |                               |                               |   |
| g |                               |                               |   |
| e |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| p |                               |                               |   |
| n |                               |                               |   |
| g |                               |                               |   |
| ) |                               |                               |   |
| { |                               |                               |   |
| w |                               |                               |   |
| i |                               |                               |   |
| d |                               |                               |   |
| t |                               |                               |   |
| h |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 0 |                               |                               |   |
| . |                               |                               |   |
| 1 |                               |                               |   |
| 0 |                               |                               |   |
| 6 |                               |                               |   |
| 2 |                               |                               |   |
| 5 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| h |                               |                               |   |
| e |                               |                               |   |
| i |                               |                               |   |
| g |                               |                               |   |
| h |                               |                               |   |
| t |                               |                               |   |
| = |                               |                               |   |
| " |                               |                               |   |
| 1 |                               |                               |   |
| . |                               |                               |   |
| 6 |                               |                               |   |
| 5 |                               |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| i |                               |                               |   |
| n |                               |                               |   |
| " |                               |                               |   |
| } |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Castor oil, sulfated, sodium  |                               |   |
| 6 | salt                          |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 8 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Castor oil, oxidized          |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 1 |                               |                               |   |
| 8 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, soya             |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amides, tall-oil fatty,       |                               |   |
| 6 | N,N-di-Me                     |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Cottonseed oil, hydrogenated  |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fuels, diesel                 |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 6 | compounds,                    |                               |   |
| 8 | benzyl-C12-18-alkyldimethyl,  |                               |   |
| 3 | chlorides                     |                               |   |
| 9 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Bone meal                     |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 0 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Poly(oxy-1,2-ethanediyl),     |                               |   |
| 6 | .alpha.-\[2-\                 |                               |   |
| 8 | [bis(2-aminoethyl)methylammon |                               |   |
| 4 | io\]ethyl\]-.omega.-hydroxy-, |                               |   |
| 1 | N,N'-di‑                      |                               |   |
| 0 |                               |                               |   |
| - | tallow acyl derivs., Me       |                               |   |
| 6 | sulfates (salts)              |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 6 | compounds,                    |                               |   |
| 8 | benzyl-C12-16-alkyldimethyl,  |                               |   |
| 4 | chlorides                     |                               |   |
| 2 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amides, soya,                 |                               |   |
| 6 | N,N-bis(hydroxyethyl)         |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfonic acids, C14-16-alkane |                               |   |
| 6 | hydroxy and C14-16-alkene,    |                               |   |
| 8 | sodium salts                  |                               |   |
| 4 |                               |                               |   |
| 3 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amines, C12-16-alkyldimethyl  | CN(CCCCCCCCCCCCCC)C           | 2 |
| 6 |                               |                               | 4 |
| 8 |                               |                               | 1 |
| 4 |                               |                               | . |
| 3 |                               |                               | 4 |
| 9 |                               |                               | 6 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fuel oil, no. 2               |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fuel oil, no. 4               |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fuel oil, residual            |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hydrocarbons, C3-4            | CCC                           | 4 |
| 6 |                               |                               | 4 |
| 8 |                               |                               | . |
| 4 |                               |                               | 1 |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Molasses                      |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fats and Glyceridic oils,     |                               |   |
| 6 | vegetable, deodorizer         |                               |   |
| 8 | distillates                   |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | catalytic reformer            |                               |   |
| 8 | fractionator residue,         |                               |   |
| 4 | low-boiling                   |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Gases, (petroleum), C3-4,     |                               |   |
| 6 | isobutane-rich                |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Palm oil, hydrogenated        |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 5 |                               |                               |   |
| 1 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1,2-Benzenedicarboxylic acid, | O=C(c1ccccc1C(=O)OCCCCCCC(    | 4 |
| 6 | di-C9-11-branched alkyl       | C)( C)C)OCCCCCCC( C)( C) C    | 4 |
| 8 | esters, C10-rich              |                               | 6 |
| 5 |                               |                               | . |
| 1 |                               |                               | 6 |
| 5 |                               |                               | 8 |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alkenes, C6-10,               |                               |   |
| 6 | hydroformylation products,    |                               |   |
| 8 | high-boiling                  |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Naphtha, (petroleum), light   |                               |   |
| 6 | steam-cracked arom.           |                               |   |
| 8 |                               |                               |   |
| 5 |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alcohols, C8-18               | OCCCCCCCCCCCCC                | 2 |
| 6 |                               |                               | 0 |
| 8 |                               |                               | 0 |
| 5 |                               |                               | . |
| 5 |                               |                               | 3 |
| 1 |                               |                               | 7 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alkanes, C12-14-iso‑          | CC(CCCCCCCCCC)C               | 1 |
| 6 |                               |                               | 8 |
| 8 |                               |                               | 4 |
| 5 |                               |                               | . |
| 5 |                               |                               | 3 |
| 1 |                               |                               | 7 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fuel oil, no. 6               |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 5 |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Benzenesulfonic acid,         | O                             | 2 |
| 6 | C10-16-alkyl derivs.          | =S(=O)(c1ccc(cc1)CCCCCCCCCC)O | 9 |
| 8 |                               |                               | 8 |
| 5 |                               |                               | . |
| 8 |                               |                               | 4 |
| 4 |                               |                               | 4 |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Benzenesulfonic acid,         |                               |   |
| 6 | C10-16-alkyl derivs., compds. |                               |   |
| 8 | with triethanolamine          |                               |   |
| 5 |                               |                               |   |
| 8 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Poly(oxy-1,2-ethanediyl),     |                               |   |
| 6 | .a                            |                               |   |
| 8 | lpha.-sulfo-.omega.-hydroxy-, |                               |   |
| 5 | C10-16-alkyl ethers, sodium   |                               |   |
| 8 | salts                         |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Distillates, (petroleum),     |                               |   |
| 6 | C12-30-arom.                  |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alcohols, C6-12               | OCCCCCC                       | 1 |
| 6 |                               |                               | 0 |
| 8 |                               |                               | 2 |
| 6 |                               |                               | . |
| 0 |                               |                               | 1 |
| 3 |                               |                               | 8 |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Alcohols, C10-16, distn.      |                               |   |
| 6 | residues                      |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amides, coco,                 |                               |   |
| 6 | N,N-bis(hydroxyethyl)         |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfonic acids, petroleum,    |                               |   |
| 6 | sodium salts                  |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 0 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Silane, dichlorodimethyl-,    |                               |   |
| 6 | reaction products with silica |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Sulfuric acid,                |                               |   |
| 6 | mono-C10-16-alkyl esters      |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Terpenes and Terpenoids,sweet |                               |   |
| 6 | orange-oil                    |                               |   |
| 8 |                               |                               |   |
| 6 |                               |                               |   |
| 4 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Imidazolium compounds,        |                               |   |
| 6 | 1-\[2-(carb                   |                               |   |
| 8 | oxymethoxy)ethyl\]-1-(carboxy |                               |   |
| 6 | methyl)-4,5-dihydro-2-norcoco |                               |   |
| 5 | alkyl,                        |                               |   |
| 0 |                               |                               |   |
| - | hydroxides, inner salts,      |                               |   |
| 3 | disodium salts                |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 6 | compounds, dimethylditallow   |                               |   |
| 8 | alkyl, chlorides              |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Poly(oxy-1,2-ethanediyl),     |                               |   |
| 6 | .a                            |                               |   |
| 8 | lpha.-sulfo-.omega.-hydroxy-, |                               |   |
| 8 | C12-14-alkyl ethers, sodium   |                               |   |
| 9 | salts                         |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hydrocarbons, C7-9            |                               |   |
| 6 |                               |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 2 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, C6-10, Me esters | O=C(OC)CCCCCCC                | 1 |
| 6 |                               |                               | 5 |
| 8 |                               |                               | 8 |
| 9 |                               |                               | . |
| 3 |                               |                               | 2 |
| 7 |                               |                               | 4 |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids,coco,             |                               |   |
| 6 | hydrogenated                  |                               |   |
| 8 |                               |                               |   |
| 9 |                               |                               |   |
| 3 |                               |                               |   |
| 8 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Fatty acids, tall-oil,        |                               |   |
| 6 | reaction products with        |                               |   |
| 8 | tetraethylenepentamine        |                               |   |
| 9 |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hexanedinitrile,              |                               |   |
| 6 | hydrogenated, high-boiling    |                               |   |
| 8 | fraction, phosphonomethylated |                               |   |
| 9 |                               |                               |   |
| 5 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 6 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Glycerides, C14-22 mono‑      | O=C( C( C(                    | 2 |
| 6 |                               | OC(\~O)CCCCCCCCCC)O)O) O      | 9 |
| 8 |                               |                               | 0 |
| 9 |                               |                               | . |
| 9 |                               |                               | 3 |
| 0 |                               |                               | 6 |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 1,1'-Biphenyl,                | CC(c1ccc(cc1)c2ccc(cc2)C(     | 2 |
| 6 | bis(1-methylethyl)‑           | C)C)C                         | 3 |
| 9 |                               |                               | 8 |
| 0 |                               |                               | . |
| 0 |                               |                               | 3 |
| 9 |                               |                               | 8 |
| - |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 1 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Slags, phosphorus-manufg.     |                               |   |
| 6 |                               |                               |   |
| 9 |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 4 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Bentonite, acid-leached       |                               |   |
| 7 |                               |                               |   |
| 0 |                               |                               |   |
| 1 |                               |                               |   |
| 3 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 5 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Amines, C10-16-alkyldimethyl, | CCCCCCCCCCN(=O)( C)C          | 2 |
| 7 | N-oxides                      |                               | 0 |
| 0 |                               |                               | 1 |
| 5 |                               |                               | . |
| 9 |                               |                               | 3 |
| 2 |                               |                               | 6 |
| - |                               |                               |   |
| 8 |                               |                               |   |
| 0 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Quaternary ammonium           |                               |   |
| 7 | compounds, bis(hydrogenated   |                               |   |
| 1 | tallow alkyl)dimethyl, salts  |                               |   |
| 0 | with hectorite                |                               |   |
| 1 |                               |                               |   |
| 1 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 7 |                               |                               |   |
| - |                               |                               |   |
| 3 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Urea,                         | O=C(NCO )N( C1N( C(=O)N(      | 2 |
| 7 | N-\[1,3-bis(hydroxymet        | C1(=O))CO )CO )CO             | 7 |
| 8 | hyl)-2,5-dioxo-4-imidazolidin |                               | 8 |
| 4 | yl\]-N,N'-bis(hydroxymethyl)‑ |                               | . |
| 9 |                               |                               | 2 |
| 1 |                               |                               | 2 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 2 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Hexanol, acetate, branched    | CCCCCCOC(=O)C                 | 1 |
| 8 | and linear                    |                               | 4 |
| 8 |                               |                               | 4 |
| 2 |                               |                               | . |
| 3 |                               |                               | 2 |
| 0 |                               |                               | 2 |
| - |                               |                               |   |
| 3 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 7 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Acetic acid, C6-8-branched    | O\~C(OCCCCCCC)C               | 1 |
| 9 | alkyl esters                  |                               | 5 |
| 0 |                               |                               | 8 |
| 4 |                               |                               | . |
| 3 |                               |                               | 2 |
| 8 |                               |                               | 4 |
| - |                               |                               |   |
| 7 |                               |                               |   |
| 9 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | Oils, licorice                |                               |   |
| 9 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| 7 |                               |                               |   |
| 6 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
| 3 |                               |                               |   |
| - |                               |                               |   |
| 8 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 0 | 2H-1,4-Benzoxazine,           | c1                            | 2 |
| 9 | 4-(dichloro                   | ccc2N(C(=O)C(Cl)Cl)C(C)COc2c1 | 6 |
| 8 | acetyl)-3,4-dihydro-3-methyl‑ |                               | 0 |
| 7 |                               |                               | . |
| 3 |                               |                               | 1 |
| 0 |                               |                               | 2 |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 2 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+
| 1 | Benzene, 1,1\~-oxybis-,       |                               |   |
| 1 | tetrapropylene derivs.,       |                               |   |
| 9 | sulfonated, sodium salts      |                               |   |
| 3 |                               |                               |   |
| 4 |                               |                               |   |
| 5 |                               |                               |   |
| - |                               |                               |   |
| 0 |                               |                               |   |
| 4 |                               |                               |   |
| - |                               |                               |   |
| 9 |                               |                               |   |
+---+-------------------------------+-------------------------------+---+

QSARs for Endocrine Disruption Priority Setting Database 2: The
Integrated 4-Phase
Model![](media/image1.png){width="0.8965277777777778in"
height="0.29305555555555557in"}

Chemical Abstract Service (CAS) number, name, SMILES and molecular
weights (if available) for these chemicals are listed in Table 4.

**Disclaimer**

Reference herein to any specific commercial product, process, or service
by trademark, manufacturer, or other­wise, does not necessarily
constitute its endorsement, recommendation or favoring by the Toxic
Substances Control Act (TSCA) Interagency Testing Committee (ITC) or any
of the 16 U.S. Government organizations represented on the ITC,
including the U.S. Environmental Protection Agency (U.S. EPA). Views
expressed in this paper do not necessarily reflect policies of the ITC
or any of the U.S. Government organizations represented on the ITC,
including the U.S. EPA.

**Acknowledgments**

The authors thank Norma Williams for formatting and proofing the
manuscript and Gary Timm from the U.S. EPA^×^s Office of Science
Coordination and Policy for reviewing the manuscript.

References

1.  Walker, J. D., Waller, C., and Kane, S., The Endocrine Disruption
    Priority Setting Database (EDPSD): A tool to rapidly sort and
    prioritize chemicals for endocrine disruption screening and testing,
    Chapter 4, in: Walker J. D. (Ed.), QSARs for Predicting Biological
    Activities Related to Endo­crine Disruption and Environmental-Human
    Health Interac­tions, SETAC Press, Pensacola (Florida), 2003.

2.  Schmieder, P., Ankley, G., Mekenyan, O., Walker, J. D., and
    Bradbury, S., QSARs for predicting estrogen receptor binding
    affinity of structurally diverse chemicals, Environ. Toxicol. Chem.
    22, In Press (2003).

3.  Shi, L., Tong, W., Fang, H., Perkins, R., Wu, J., Tu, M., Blair R.
    M., Branham, W. S., Waller, C., Walker, J. D., and Sheehan D. M., An
    Integrated "4-Phase" Approach for Setting Endo­crine Disruption
    Screening Priorities - Phase I and II Predictions of Estrogen
    Receptor Binding Affinities, SAR QSAR Environ. Res. 13, 69- 88
    (2002).

4.  Hong, H., Tong ,W., Fang, H., Shi, L., Xie, R. Q., Wu, J., Perkins,
    R., Walker, J. D., Branham, W. S., and Sheehan, D. M., Prediction of
    estrogen receptor binding for 58,000 chemicals using an integrated
    system of a tree-based model with structural alerts, Environ. Health
    Perspect. 110, 29- 36. (2002).

5.  Shi, L. M., Fang, H., Tong, W., Wu, J., Perkins, R., Blair, R.,
    Branham, W. and Sheehan, D, QSAR models using a large diverse set of
    estrogens, J. Chem. Inf. Comput. Sci. 41, 186- 195 (2001).

6.  Elsby, R., Ashby, J., Sumpter, J. P., Brooks, A. N., Pennie, W. D,
    Maggs, J. L., Lefevre, P. A., Odum, J., Beresford, N., Paton, D.,
    Park, B. K., Obstacles to the prediction of estro­genicity from
    chemical structure: Assay-mediated metabolic transformation and
    apparent promiscuous nature of the estrogen receptor, Biochem.
    Pharmacol. 60, 1519 - 1530 (2000).

7.  Anderson, E., Veith, G. D., and Weininger, D., SMILES: A line
    notation and computerized interpreter for chemical structure,
    EPA/600/M-87-021, Technical Report, U.S. Envi­ronmental Protection
    Agency, Duluth (Minnesota) 1987.

8.  Weininger, D., SMILES, A Chemical Language and Informa­tion
    System. 1. Introduction to Methodology and Encoding Rules, J. Chem.
    Inf. Comput. Sci. 28, 31- 36 (1988).

9.  Weininger, D., Weininger, A., and Weininger, J. L., SMILES. 2.
    Algorithm for generation of unique SMILES notation, J. Chem. Inf.
    Comput. Sci. 29, 97 - 101 (1989).

10. Blair, R., Fang, H., Branham, W. S., Hass, B., Dial, S. L.,
    Moland, C. L., Tong, W., Shi, L., Perkins, R., and Sheehan, D. M.,
    Estrogen Receptor Relative Binding Affinities of 188 Natural and
    Xenochemicals: Structural Diversity of Ligands, Toxicol. Sci. 54,
    138- 153 (2000).

\[11 \] Soto, A. M., Justicia, H., Wray, J. W., and Sonnenschein, C.,
p-Nonylphenol: an estrogenic xenobiotic released from ^™^modi­fied^\<^
polystyrene, Environ. Health Perspect. 92, 167-173 (1991).

12. Soto, A. M., Sonnenschein, C., Chung, K. L., Fernandez, M. F., Olea,
    N., and Serrano, F. O., The E-SCREEN Assay as a Tool to Identify
    Estrogens: an update on Estrogenic Environmental Pollutants,
    Environ. Health Perspect. 103, Suppl. 7, 113- 122 (1995).

13. Nishihara, T., Nishikawa, J., Kanayama, T., Dakeyama, F., Saito, K.,
    Imagawa, M., Takatori, S., Kitagawa, Y., Hori, S., and Utsumi, H.,
    Estrogenic activities of 517 chemicals by yeast two-hybrid assay, J.
    Health Sci. 46, 282- 298 (2000).

14. Fang, H., Tong, W., Perkins, R., Soto, A., Prechtl, N., and
    Sheehan, D. M., Quantitative comparison of in vitro assays for
    estrogenic activity, Environ. Health Perspect. 108, 723 - 729
    (2000).

Received on \~;