JAZL/ChemGist-CHON huggingface dataset:
Compound: 1-testosterone
SMILES: O=C1C=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: OKJCFMUGMSVJBG-ABEVXSGRSA-N
Synonyms: 1-testosterone, Delta1-dihydrotestosterone, 65-06-5, 1-Testo, 17beta-Hydroxy-5alpha-androst-1-en-3-one, Androstendolone, Y984BV1Q0G, 1-Androstene-17-ol-3-one, NSC-39366, NSC-121140, J108.132B, DTXSID80215312, RefChem:436788, DTXCID80137803, 1-T [Steroid], UNII-Y984BV1Q0G, 5alpha-androst-1-en-17beta-ol-3-one, NSC 39366, NSC 121140, 1-(5beta)-Androstene-17beta-ol-3-one, delta1-Testosterone (1.0/mg/mL in Acetonitrile), h_117_1_testosterone, 5.alpha.-Androst-1-en-3-one, 17.beta.-hydroxy-, Delta(1)-dihydrotestosterone, SCHEMBL867595, 1-TESTOSTERONE [MART.], CHEBI:59714, MSK8591, NSC39366, LMST02020110, MSK8591-100A, NSC121140, DB01481, 1-T, FT158321, (5alpha,17beta)-hydroxyandrost-1-en-3-one, 1-Testosterone Solution in Acetonitrile, 100ug/mL, Q4545805
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Delta(1)-dihydrotestosterone is an anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug. It has a role as an anabolic agent. It is a 3-oxo-Delta(1) steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid.
chebi: An anabolic steroid that differs from testosterone by having a 1,2-double bond instead of a 4,5-double bond in its A ring. A potent androgen with anabolic properties, it was legally sold as a prohormone in the U.S.A. until 2005, when it was reclassified as a Schedule III drug.
wikipedia: 1-Testosterone (abbreviated and nicknamed as 1-Testo, 1-T), also known as δ1-dihydrotestosterone (δ1-DHT), as well as dihydroboldenone, is a synthetic anabolic–androgenic steroid (AAS) and a 5α-reduced derivative of boldenone (Δ1-testosterone). It differs from testosterone by having a 1(2)-double bond instead of a 4(5)-double bond in its A ring. It was legally sold online in the United States until 2005, when it was reclassified as a Schedule III drug.
Compound: 19-Norandrostenedione
SMILES: O=C1C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)CC2)CC1
InChIKey: JRIZOGLBRPZBLQ-QXUSFIETSA-N
Synonyms: 19-Norandrostenedione, 734-32-7, 19-Norandrost-4-ene-3,17-dione, 19-nor-4-androstene-3,17-dione, Nordione, delta4-Estrene-3,17-dione, delta,4-Estrene-3,17-dione, U90987PVU5, (+)-Estr-4-ene-3,17-dione, NSC-12164, DTXSID50862392, 19-nor-A-dione, RefChem:79523, DTXCID601334157, (1S,2R,10R,11S,15S)-15-methyltetracyclo(8.7.0.02,?.011,1?)heptadec-6-ene-5,14-dione, 211-995-8, Norandrostenedione, Estr-4-ene-3,17-dione, (+)-19-Norandrost-4-ene-3,17-dione, 19-Nor-4-androstenedione, .DELTA.4-Estrene-3,17-dione, (8R,9S,10R,13S,14S)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione, Bolandione, (8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17(2H,6H)-dione, UNII-U90987PVU5, (+)-19-Norandrost-4-ene-3,17-dione (1mg/ml in Acetonitrile), 3,17-Dioxo-19-norandrost-4-ene, EINECS 211-995-8, NSC 12164, d-19-Norandrost-4-ene-3,17-dione, Norandrostenedione-19, 4-OESTRENDIONE, 4-NORENDIONE, 4-NORENDION, 19-N-Andro;, Estra4-ene-3,17-dione, Estra-4-ene-3,17-dione, SCHEMBL868884, delta4-Estrene-3,17-dione;, CHEBI:34187, 4-OESTREN-3,17-DIONE, 19-norandrost-4-en-3,17-dione, NSC12164, MSK2295-100M, AKOS015896166, MSK2295-1000M, DB01434, FN26423, Estra-4-en-3,17-dione(19-nor ad), PD008864, 19-NOR-4-ANDROSTENE-3,17-DION, NS00010376, NORETHISTERONE IMPURITY B [EP IMPURITY], (+)-19-NORANDROST-4-EN-3,17-DIONE, Q4557695, Norandrostenedione (19-Norandrost-4-ene-3,17-dione), NORETHISTERONE ACETATE IMPURITY J [EP IMPURITY], (+)-19-Norandrost-4-ene-3,17-dione (1 mg/ml in Acetonitrile), 19-nor-4-Androstene-3,17-dione Solution in Methanol, 1000ug/mL, 19-nor-4-Androstene-3,17-dione Solution in Methanol, 100ug/mL, 19-Norandrost-4-en-3,17-dione (8.beta.,9.alpha.,10.beta.), 19-Norandrost-4-ene-3,17-dione 100 microg/mL in Acetonitrile, Norethisterone EP Impurity B; Norethisterone Acetate EP Impurity J, Norandrostenedione (19-Norandrost-4-ene-3,17-dione) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C18H24O2
molecular_weight: 272.4 g/mol
exact_mass: 272.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 19-Norandrostenedione is a 3-oxo steroid.
wikipedia: 19-Norandrostenedione may refer to:

Bolandione (19-nor-4-androstenedione)
19-Nor-5-androstenedione
SMILES: O=C1N([C@H](c2ccc(O)cc2)C(=O)O)C[C@@H]1NC(=O)/C(=N/O)/c3ccc(OCC[C@@H](N)C(=O)O)cc3
InChIKey: CTNZOGJNVIFEBA-TWTPMLPMSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Ethylene glycol distearate
SMILES: O=C(OCCOC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChIKey: FPVVYTCTZKCSOJ-UHFFFAOYSA-N
Synonyms: Ethylene glycol distearate, Glycol distearate, Ethylene distearate, OCTADECANOIC ACID, 1,2-ETHANEDIYL ESTER, Genapol PMs, Secoster DMS, Alkamuls EGDS, Kemester EGDS, Lexemul EGDS, McAlester EGDS, Kessco EGDS, Mapeg EGDS, Glycol distearate [USAN], Lipo EGDS, Rita EDGS, Rewopal PG 280, 1,2-Ethanediyl bis(octadecanoate), Glycol distearate (USAN), NSC-6820, Emalex EG-diS, Pegosperse 50DS, UNII-13W7MDN21W, 2-(octadecanoyloxy)ethyl octadecanoate, 13W7MDN21W, Ethylene dioctadecanoate, Tegin BL 315, EINECS 211-014-3, Octadecanoic acid, 1,1'-(1,2-ethanediyl) ester, GLYCOL DISTEARATE [II], DTXSID6027260, GLYCOL DISTEARATE [VANDF], EC 211-014-3, Ethylene glycol, diester with stearic acid, GLYCOL DISTEARATE (II), RefChem:143911, DTXCID907260, GLYCOL DISTEARATE [INCI], FPVVYTCTZKCSOJ-UHFFFAOYSA-N, 627-83-8, ETHYLENEGLYCOLDISTEARATE, Ethylene stearate, Stearic acid, ethylene ester, Ethylene glycol dioctadecanoate, EGDS, Emerest 2355, Elfan L 310, 2-octadecanoyloxyethyl octadecanoate, Ethylene glycol, distearate, Ethane-1,2-diyl distearate, ethane-1,2-diyl dioctadecanoate, NSC 6820, MFCD00053743, C38H74O4, Emalex EG-di-S, Pegosperse 50 DS, SCHEMBL29407, Ethylene glycol distearate VA, CHEMBL2106683, SCHEMBL10486928, 2-(Stearoyloxy)ethyl stearate #, NSC6820, CHEBI:177103, Octadecanoic acid,2-ethanediyl ester, LMFA07010887, Stearic acid, ethylene ester (8CI), AKOS015915533, ethylene glycol distearate, AldrichCPR, BS-49020, FE158094, SY117278, CS-0454383, NS00004011, D04353, F71303, Q10860420
Theoretical properties:
molecular_formula: C38H74O4
molecular_weight: 595.0 g/mol
exact_mass: 594.55871084 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 37
heavy_atom_count: 42
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 79 °C
Descriptions:
pubchem: Ethylene glycol distearate is a fatty acid ester.
chembl: GLYCOL DISTEARATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Glycol distearate is the diester of stearic acid and ethylene glycol. It is mostly commonly encountered in personal care products and cosmetics where it is used to produce pearlescent effects as well as a moisturizer.
Compound: Rosinidin
SMILES: [o+]1c(c(O)cc2c1cc(OC)cc2O)-c3cc(OC)c(O)cc3
InChIKey: GNONHFYAESLOCB-UHFFFAOYSA-O
Synonyms: Rosinidin, 4092-64-2, CHEBI:8893, 2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3,5-diol, DTXSID80331627, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1-benzopyran-1-ium, RefChem:179922, DTXCID80282721, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenium, C08729, SCHEMBL29383042, EAA09264, LMPK12010417, Q6112585
Theoretical properties:
molecular_formula: C17H15O6+
molecular_weight: 315.30 g/mol
exact_mass: 315.08686319 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 80.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rosinidin is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
chebi: An anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2.
wikipedia: Rosinidin is an O-methylated anthocyanidin derived from Cyanidin. It is a pigment found in the flowers of Catharanthus roseus and, in lower concentration, in Primula rosea.
Compound: Aurantinidin
SMILES: [o+]1c(c(O)cc2c1cc(O)c(c2O)O)-c3ccc(O)cc3
InChIKey: VGONRPRFJVEJKB-UHFFFAOYSA-O
Synonyms: Aurantinidin, 25041-66-1, 2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol, DTXSID40331603, RefChem:115587, DTXCID50282697, 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)chromenium, Aurantinidin chloride, 6-Hydroxypelargonidin, C08575, CHEBI:2923, SCHEMBL29380797, ABA04166, LMPK12010424, Q369356, 3,5,6,7-Tetrahydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium, 3,5,6,7-tetrahydroxy-2-(4-hydroxyphenyl)-1|E?-chromen-1-ylium
Theoretical properties:
molecular_formula: C15H11O6+
molecular_weight: 287.24 g/mol
exact_mass: 287.05556307 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aurantinidin is a hydroxyflavonoid.
wikipedia: Aurantinidin is a water-soluble, red plant dye. It is a member of the class of compounds known as anthocyanidins and is a hydroxy derivative of pelargonidin. Aurantinidin has been reported to occur in Impatiens aurantiaca (Balsaminaceae), and also in cultivars from genus Alstroemeria.
Compound: Epomediol
SMILES: O1C2(C(O)CC(C1(C)C)CC2O)C
InChIKey: JSNQSLSBBZFGBM-UHFFFAOYSA-N
Synonyms: Epomediol, Clesidren, 2,6-Dihydroxycineol, 56084-15-2, 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol, 1,8-epoxy-p-menthane-2,6-diol, exo,exo-1,8-Epoxy-p-menthane-2,6-diol, 2-Oxabicyclo(2.2.2)octane-6,7-diol, 1,3,3-trimethyl-, 2-Oxabicyclo[2.2.2]octane-6,7-diol, 1,3,3-trimethyl-, Exo,exo-form, 1,8-Epoxy-1-methyl-4-isopropylcyclohexane-2,6-diol, 1,3,3-Trimethyl2-oxabicyclo(2.2.2)octane-6,7-diol, Oprea1_038830, Oprea1_265120, SCHEMBL755885, CHEMBL3707255, CHEBI:81225, DTXSID70971470, JSNQSLSBBZFGBM-UHFFFAOYSA-N, AKOS024356031, DB-082526, EU-0033557, ST50983621, C17620, SR-01000390393, Q5383801, SR-01000390393-1, BRD-A59329714-001-01-5, 1,8,8-trimethyl-7-oxabicyclo[2.2.2]octane-2,6-diol, 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol #, 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-6,7-endo,endo,diol, 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-6,7-endo,endo-diol
Theoretical properties:
molecular_formula: C10H18O3
molecular_weight: 186.25 g/mol
exact_mass: 186.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 164 - 165 °C
Descriptions:
pubchem: Epomediol is a member of oxanes.
chembl: EPOMEDIOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Epomediol (trade name Clesidren) is a synthetic terpenoid with choleretic effects. It has been used in the symptomatic treatment of itching due to intrahepatic cholestasis of pregnancy.
Compound: Cyclobutyrol
SMILES: O=C(O)C(C1(O)CCCCC1)CC
InChIKey: NIVFTEMPSCMWDE-UHFFFAOYSA-N
Synonyms: Cyclobutyrol, 512-16-3, 2-(1-hydroxycyclohexyl)butanoic acid, Ciclobutirol, Cyclobutyrolum, 1-Cyclohexanol-alpha-butyric acid, 1-Hydroxy-alpha-ethylcyclohexylacetic acid, alpha-Ethyl-1-hydroxycyclohexaneacetic acid, alpha-(1-Hydroxycyclohexyl)butyric acid, (RS)-2-(1-Hydroxycyclohexyl)buttersaeure, JL-130, Cyclohexaneacetic acid, alpha-ethyl-1-hydroxy-, CHEBI:61024, 8T4L120N6M, DTXSID00862084, ciclobutirrolo, RefChem:129409, A05AX03, DTXCID60810900, 208-138-5, Hebucol, cyclobutyral, Cyclobutyrol (INN), JL 130; BRN 2209058, CYCLOBUTYROL [INN], Cyclobutyrol [INN:DCF], Ciclobutirol [INN-Spanish], Cyclobutyrolum [INN-Latin], EINECS 208-138-5, JL 130, BRN 2209058, UNII-8T4L120N6M, CYCLOBUTYROL [MI], Epitope ID:139985, Cyclohexaneacetic acid, .alpha.-ethyl-1-hydroxy-, 4-10-00-00049 (Beilstein Handbook Reference), CYCLOBUTYROL [WHO-DD], SCHEMBL312912, orb1703571, CHEMBL1697739, NIVFTEMPSCMWDE-UHFFFAOYSA-N, AAA51216, EBC-48093, 2-(1-hydroxycyclohexyl) butyric acid, AKOS011684517, DB13493, HY-118534, CS-0066299, NS00043507, D07104, EN300-1266341, Q601419, .ALPHA.-ETHYL-1-HYDROXYCYCLOHEXANEACETIC ACID, Z982137530
Theoretical properties:
molecular_formula: C10H18O3
molecular_weight: 186.25 g/mol
exact_mass: 186.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclobutyrol is a hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has a role as a bile therapy drug.
chebi: A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring.
chembl: CYCLOBUTYROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cyclobutyrol is a drug used in bile therapy. Cyclobutyrol (CB) is a choleretic agent which also inhibits biliary lipids secretion.
Compound: N-Methylnicotinamide
SMILES: O=C(NC)c1cnccc1
InChIKey: ZYVXHFWBYUDDBM-UHFFFAOYSA-N
Synonyms: N-Methylnicotinamide, 114-33-0, N-methylpyridine-3-carboxamide, Nicotinic acid methylamide, Nicotinyl Methylamide, 3-(Methylcarbamoyl)pyridine, N-Methyl-3-pyridinecarboxamide, N'-Methylnicotinamide, 3-(N-Methylcarbamoyl)pyridine, Nicotinamide, N-methyl-, N-Methyl nicotineamide, NSC-66521, X3I82S5L8I, SR-4415, CHEBI:64399, DTXSID00870467, N-Methyl-nicotinamide, RefChem:163867, DTXCID20818189, 204-046-4, 3-Pyridinecarboxamide, N-methyl-, MFCD00006384, NSC66521, N-methyl nicotinamide, UNII-X3I82S5L8I, EINECS 204-046-4, NSC 66521, SR 4415, N -Methyl nicotineamide, Nicotinamide Impurity 7, CHEMBL11978, SCHEMBL129458, SCHEMBL958568, Sorafenib Tosylate Impurity 4, orb1301972, SCHEMBL1499227, SCHEMBL2224455, SCHEMBL3448625, SCHEMBL4186314, SCHEMBL6246677, SCHEMBL12470482, SCHEMBL30664356, BDBM50420177, s3321, AKOS008932855, DB08840, EBC-384057, AS-17704, FM172332, SY051684, DB-041212, HY-124124, CS-0084271, M0374, NS00014894, D82023, F180107, Q744041, PJH
Theoretical properties:
molecular_formula: C7H8N2O
molecular_weight: 136.15 g/mol
exact_mass: 136.063662883 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 42 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methylnicotinamide is a pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group. It has a role as a metabolite. It is functionally related to a nicotinamide.
chebi: A pyridinecarboxamide that is nicotinamide in which one of the amide hydrogens is substituted by a methyl group.
chembl: NICOTINYL METHYLAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Methylnicotinamide may refer to:

1-Methylnicotinamide (trigonellamide)
N-Methylnicotinamide (nicotinyl methylamide)
Compound: Triethylene glycol dinitrate
SMILES: O=[N+](OCCOCCOCCO[N+](=O)[O-])[O-]
InChIKey: AGCQZYRSTIRJFM-UHFFFAOYSA-N
Synonyms: Triethylene glycol dinitrate, TEGDN, 111-22-8, TRIETHYLENE GLYCOL, DINITRATE, 6X99UD6JTA, DTXSID0051572, 2,2'-(1,2-Ethanediylbis(oxy))bisethanol, dinitrate, RefChem:191529, DTXCID4030124, 203-847-6, 2-[2-(2-nitrooxyethoxy)ethoxy]ethyl nitrate, 2,2'-[Ethane-1,2-diylbis(oxy)]bisethyl dinitrate, Ethanol, 2,2'-[1,2-ethanediylbis(oxy)]bis-, dinitrate, Ethanol, 2,2'-(1,2-ethanediylbis(oxy))bis-, dinitrate, 2,2'-(Ethane-1,2-diylbis(oxy))bisethyl dinitrate, Ethanol, 2,2'-((1,2-ethanediyl)bis(oxy))bis-, 1,1'-dinitrate, EINECS 203-847-6, BRN 1714096, 1,2-bis-(2-nitryloxy-ethoxy)-ethane, UNII-6X99UD6JTA, SCHEMBL437092, NS00023558, Q3735833, [(Ethane-1,2-diyl)bis(oxy)ethane-2,1-diyl] dinitrate
Theoretical properties:
molecular_formula: C6H12N2O8
molecular_weight: 240.17 g/mol
exact_mass: 240.05936535 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 9
heavy_atom_count: 16
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diethylene glycol dinitrate (DEGDN) is an explosive nitrated alcohol ester with the formula C4H8N2O7. It is commonly used as a plasticizer in propellant or explosive formulations. While chemically similar to numerous other high explosives, pure diethylene glycol dinitrate is difficult to ignite. Ignition typically requires localized heating to the decomposition point unless the DEGDN is first atomized. It is sensitive to detonation by impact but not due to friction.
SMILES: O=C(OCC)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: SSQPWTVBQMWLSZ-AAQCHOMXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (5<i>Z</i>,8<i>Z</i>,11<i>Z</i>,14<i>Z</i>,17<i>Z</i>)-icosapentaenoic acid with the hydroxy group of ethanol.
chembl: ICOSAPENT ETHYL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 1,1,1-TRIS(HYDROXYMETHYL)ETHANE
SMILES: OCC(CO)(CO)C
InChIKey: QXJQHYBHAIHNGG-UHFFFAOYSA-N
Synonyms: 1,1,1-TRIS(HYDROXYMETHYL)ETHANE, 77-85-0, Trimethylolethane, Methriol, Metriol, Pentaglycerine, Methyltrimethanolmethane, Ethylidynetrimethanol, Tris(hydroxymethyl)ethane, 1,1,1-Trimethylolethane, Methyltrimethylolmethane, 1,3-Propanediol, 2-(hydroxymethyl)-2-methyl-, 1,1,1-Trimethanolethane, 1,1,1-Tris(methylol)ethane, Ethane, 1,1,1-tris(hydroxymethyl)-, 5D10NYN23W, NSC-65581, RefChem:409523, 201-063-9, 2-(hydroxymethyl)-2-methylpropane-1,3-diol, Trimet, 2-Hydroxymethyl-2-methyl-1,3-propanediol, 2-(Hydroxymethyl)-2-methyl-1,3-propanediol, MFCD00004687, NSC 65581, TME, DTXSID2026444, CCRIS 8975, HSDB 5217, EINECS 201-063-9, UNII-5D10NYN23W, TRIMETHLOLETHANE, 1,1-Trimethanolethane, 1,1-Trimethylolethane, tris-(hydroxymethyl)ethane, 2-(hydroxymethyl)-2-methyl-propane-1,3-diol, 1,1-Tris(methylol)ethane, NCIOpen2_000185, SCHEMBL15314, 1,1-Tris(hydroxymethyl)ethane, DTXCID206444, SCHEMBL2063859, SCHEMBL7282959, SCHEMBL8582667, SCHEMBL9290864, 1,1,1-trishydroxymethyl ethane, SCHEMBL10523808, Ethane,1,1-tris(hydroxymethyl)-, 1, 2-(hydroxymethyl)-2-methyl-, NSC65581, Tox21_201125, SBB060191, AKOS000121920, CAS-77-85-0, NCGC00248929-01, NCGC00258677-01, BS-18148, FT157944, SY004547, 1,1,1-Tris(hydroxymethyl)ethane, >=98%, 2-(hydroxymethyl)-2-methyl-1,3propanediol, NS00019752, ST51046423, EN300-30501, E80448, F095815, Q3460226, F0001-1978, Z299622542, InChI=1/C5H12O3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H
Theoretical properties:
molecular_formula: C5H12O3
molecular_weight: 120.15 g/mol
exact_mass: 120.078644241 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White powder or needles from alcohol
color: White powder or needles from alcohol
boiling_point: 283 °C
melting_point: 204 °C
density: 1.210 g/cu cm at 20 °C
solubility: Miscible in water and ethanol; insoluble in diethyl ether and benzene; very soluble in acetic acid
Descriptions:
wikipedia: Trimethylolethane (TME) is the organic compound with the formula CH3C(CH2OH)3. This colorless solid is a triol, as it contains three hydroxy functional groups. More specifically, it features three primary alcohol groups in a compact neopentyl structure. Its esters are known for their resistance to heat, light, hydrolysis, and oxidation. More important than TME and closely related is trimethylolpropane (TMP).
Compound: OCTADECANAL
SMILES: O=CCCCCCCCCCCCCCCCCC
InChIKey: FWWQKRXKHIRPJY-UHFFFAOYSA-N
Synonyms: OCTADECANAL, Stearaldehyde, Stearyl aldehyde, 1-octadecanal, PH4GZ7JT4C, EINECS 211-346-9, NSC 68100, UNII-PH4GZ7JT4C, NSC-68100, CHEBI:17034, DTXSID60213250, Octadecanal (9CI), RefChem:167578, DTXCID60135741, FWWQKRXKHIRPJY-UHFFFAOYSA-N, 638-66-4, Octadecanaldehyde, Octadecyl aldehyde, n-Octadecanal, MFCD03790007, 1--Octadecanal, SCHEMBL3471, SCHEMBL15978, orb1307006, SCHEMBL1684008, SCHEMBL5617969, SCHEMBL7621332, SCHEMBL27719663, MSK15306, NSC68100, LMFA06000098, AKOS025212736, CS-W004307, EBC-615997, HY-W004307, AS-56476, SY054207, NS00022609, O0368, C01838, F533485, Q7076690
Theoretical properties:
molecular_formula: C18H36O
molecular_weight: 268.5 g/mol
exact_mass: 268.276615768 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 16
heavy_atom_count: 19
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 320.00 to 322.00 °C. @ 760.00 mm Hg
melting_point: 38.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: Octadecanal is an alpha-CH2-containing aldehyde.
wikipedia: Octodecanal is a long-chain aldehyde, with the chemical formula C18H36O (also known as stearyl aldehyde).  Octadecanal is used by several species of insect as a pheromone.