JAZL/ChemGist-CHON huggingface dataset:
Compound: Lumiflavin
SMILES: O=c1nc-2n(c3c(cc(C)c(c3)C)nc2c([nH]1)=O)C
InChIKey: KPDQZGKJTJRBGU-UHFFFAOYSA-N
Synonyms: Lumiflavin, Lumiflavine, 1088-56-8, Lumilactoflavin, 7,8,10-Trimethylbenzo[g]pteridine-2,4(3H,10H)-dione, 7,8,10-Trimethylisoalloxazine, 7,8,10-trimethylbenzo[g]pteridine-2,4-dione, DTXSID10148745, 7,8,10-Trimethylbenzo(g)pteridine-2,4(3H,10H)-dione, 4M2669414M, CHEBI:43661, 7,8,10-trimethylbenzo(g)pteridine-2,4-dione, RefChem:924980, DTXCID7071236, 214-125-5, Benzo[g]pteridine-2,4(3H,10H)-dione, 7,8,10-trimethyl-, MFCD00042742, Riboflavin EP Impurity A, CCRIS 6316, EINECS 214-125-5, BENZO(G)PTERIDINE-2,4(3H,10H)-DIONE, 7,8,10-TRIMETHYL-, UNII-4M2669414M, Lumiflavin (III), 7,8,10-Trimethylbenzo(g)pteridine-2,4,(3H,10H)-dione, LUMIFLAVINE [MI], SCHEMBL193713, orb1306494, CHEMBL1233985, SCHEMBL29516802, KPDQZGKJTJRBGU-UHFFFAOYSA-, Benzo(g)pteridine-2,4,(3H,10H)-dione, 7,8,10-trimethyl-, LUMIFLAVINE [USP IMPURITY], BDBM50362897, AKOS004910107, DB04726, AS-82190, SY260375, HY-121608, RIBOFLAVIN IMPURITY A [EP IMPURITY], NS00023508, F513894, Q6703239, 7,8,10-Trimethylbenzo[g]pteridine-2,4(3H,10H)-dione #, RIBOFLAVIN SODIUM PHOSPHATE IMPURITY E [EP IMPURITY], BENZO(G)PTERIDIN-2(10H)-ONE, 4-HYDROXY-7,8,10-TRIMETHYL-, Riboflavin EP Impurity A; Riboflavin Sodium Phosphate EP Impurity E, InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(19)15-11/h4-5H,1-3H3,(H,16,18,19)
Theoretical properties:
molecular_formula: C13H12N4O2
molecular_weight: 256.26 g/mol
exact_mass: 256.09602564 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 74.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lumiflavin is a compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution.
chebi: A compound showing yellow-green fluorescence, formed by a photolysis of riboflavin in alkaline solution.
chembl: LUMIFLAVIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lumiflavin is a toxic product of photolysis of vitamin B2.
Compound: Ketobemidone
SMILES: O=C(C1(c2cc(O)ccc2)CCN(C)CC1)CC
InChIKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
Synonyms: Ketobemidone, Cetobemidone, Cliradone, Cliradon, A 21 Lundbeck, Cetobemidon, Ciba 7115, 469-79-4, Cetobemidona, Cetobemidonum, Chetobemidone, 1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one, 4-(m-Hydroxyphenyl)-1-methyl-4-propionylpiperidine, PQS1L514CF, 1-(4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl)-1-propanone, NSC-117863, IDS-NK-001, IDS-NK-001(SECT.3), 1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone, 1-(4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl)-1-propanone, DTXSID00196977, 1-(4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl)propan-1-one, RefChem:151136, DTXCID40119468, N02AB01, 207-421-0, Cymidon, Cymidon (VAN), Ketorax, WIN 1539, Ketogan, NSC 117863, K 4710, 4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl ethyl ketone, KETONE, ETHYL 4-(m-HYDROXYPHENYL)-1-METHYLPIPERIDYL, Ethyl (4-(m-hydroxyphenyl)-1-methyl)-4-piperidyl ketone, 1-Propanone, 1-[4-(3-hydroxyphenyl)-1-methyl-4-piperidinyl]-, CHEBI:6125, Ketobemidone (INN), Ketobemidonum, 1-Propanone, 1-(4-(3-hydroxyphenyl)-1-methyl-4-piperidinyl)-, 1-Propanone, 1-[4-(m-hydroxyphenyl)-1-methyl-4-piperidyl]-, KETOBEMIDONE [INN], Chetobemidone [DCIT], 1-Propanone, 1-(4-(m-hydroxyphenyl)-1-methyl-4-piperidyl)-, Ketobemidone (1mg/ml in Acetonitrile), Cetobemidone [INN-French], Cetobemidonum [INN-Latin], Cetobemidona [INN-Spanish], EINECS 207-421-0, Ketobemidone [INN:BAN], UNII-PQS1L514CF, BRN 0218226, Ethyl [4-(m-hydroxyphenyl)-1-methyl]-4-piperidyl ketone, DEA No. 9628, KETOBEMIDONE [MI], SCHEMBL24574, 4-21-00-06106 (Beilstein Handbook Reference), CHEMBL47072, KETOBEMIDONE [WHO-DD], SCHEMBL29565806, KEYTOBEMIDONE HYDROCHLORIDE, HY-B2092, WLN: T6NTJ A1 BV2 DR CQ, BDBM50231237, NSC117863, CS-6592, DB06738, Ketobemidone (1 mg/ml in Acetonitrile), NS00006881, D08100, Q2471714, Ethyl {[4-(m-hydroxyphenyl)-1-methyl]-4-piperidyl} ketone, {1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone}, 1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanone #
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ketobemidone is a member of piperidines.
chembl: KETOBEMIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ketobemidone, sold under the brand name Ketogan (a mixture of ketobemidone and Spasmolytic A29) among others, is a powerful synthetic opioid painkiller. Its effectiveness against pain is in the same range as morphine, and it also has some NMDA-antagonist properties imparted, in part, by its metabolite norketobemidone. This may make it useful for some types of pain that do not respond well to other opioids. It is marketed in Denmark, Iceland, Norway. Until 2024 it was available in, but is now withdrawn in Sweden. It is used for severe pain.
SMILES: O=C1[C@@H]([C@@H](/C=C/[C@@H](O)C(CCCC)(C)C)[C@@H](C1)O)CCCC/C=C/C(=O)OC
InChIKey: KYBOHGVERHWSSV-VNIVIJDLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GEMEPROST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C(O)/C=C/c1nc[nH]c1
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A urocanic acid in which the double bond of the carboxyethene moiety has <i>E</i> configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Toloxatone
SMILES: O=C1OC(CO)CN1c2cc(ccc2)C
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N
Synonyms: Toloxatone, 29218-27-7, Humoryl, Perenum, Toloxatona, Toloxatonum, Taloxotone, Delalande 69276, 5-(Hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone, 5-Hydroxymethyl-3-(m-tolyl)-2-oxazolidinone, DTXSID40865478, 5T206015T5, MD-69276, (3-methyl)-3-phenyl-5-hydroxymethyl-2-oxazolidinone, RefChem:898548, DTXCID10813880, N06AG03, CHEBI:134870, 249-522-2, 5-(Hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one, Toloxatone [INN], 5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one, MD 69276, 5-(Hydroxymethyl)-3-m-tolyl-2-oxazolidinone, CHEMBL18116, Toloxatone (INN), MFCD00865391, Toloxatonum [INN-Latin], Toloxatona [INN-Spanish], EINECS 249-522-2, BRN 0527506, 69276 MD, Umoril, 2-oxazolidinone, 5-(hydroxymethyl)-3-(3-methylphenyl)-, MXUNKHLAEDCYJL-UHFFFAOYSA-N, UNII-5T206015T5, Humoryl (TN), TOLOXATONE [MI], 5-(hydroxymethyl)-3-m-tolyloxazolidin-2-one, TOLOXATONE [MART.], 2-Oxazolidinone, 5-hydroxymethyl-3-(m-tolyl)-, TOLOXATONE [WHO-DD], SCHEMBL49437, Toloxatone (MD 69276)?, orb1301889, SCHEMBL29394786, CHEBI:156575, GLXC-06144, HMS6018I14, BDBM50110725, EBC-06507, AKOS016014000, Toloxatone, >=98% (HPLC), solid, DB09245, AS-16848, HY-14196, DB-047546, 5-Hydroxymethyl-3-m-tolyl-oxazolidin-2-one, CS-0002916, NS00002087, S0160, D02559, D84133, EN300-6745454, SR-01000944934, Q3530618, SR-01000944934-1, BRD-A67182178-001-01-7, 5-(hydroxymethyl)-3-(3-methylphenyl)-oxazolidin-2-one, Z1509617301, (+/-)-5-(HYDROXYMETHYL)-3-M-TOLYL-2-OXAZOLIDINONE
Theoretical properties:
molecular_formula: C11H13NO3
molecular_weight: 207.23 g/mol
exact_mass: 207.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one is a member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3. It is a primary alcohol, a member of toluenes and an oxazolidinone.
chebi: A member of the class of oxazolidinones that is 5-(hydroxymethyl)-1,3-oxazolidin-2-one substituted by a 3-methylphenyl group at position 3.
chembl: TOLOXATONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Toloxatone (Humoryl) is an antidepressant launched in 1984 in France by Sanofi Aventis for the treatment of depression. It was discontinued in 2002. It acts as a selective reversible inhibitor of MAO-A (RIMA).
Compound: 3,6-Acridinediamine, 2,7-dimethyl-
SMILES: n1c2c(cc3c1cc(N)c(c3)C)cc(C)c(c2)N
InChIKey: HGHJYCKSBMCGRK-UHFFFAOYSA-N
Synonyms: 3,6-Acridinediamine, 2,7-dimethyl-, DTXSID9059046, RefChem:487197, DTXCID1048752, 2,7-Dimethylacridine-3,6-diamine, 92-26-2, 2,7-Dimethyl-3,6-acridinediamine, 2,8-Diamino-3,7-dimethylacridine, Acridine, 2,8-diamino-3,7-dimethyl-, CHEMBL329221, 3,6-Diamino-2,7-dimethylacridine, NSC13973, EINECS 202-141-5, BRN 0201478, Acridingelb, AI3-52489, Acridine Yellow G (*hydrochloride*), NCIMech_000196, SCHEMBL68757, 5-22-11-00340 (Beilstein Handbook Reference), 8FFU4K83E9, orb1986617, SCHEMBL29522375, Acridine Yellow (*hydrochloride*), Basic Yellow K (*hydrochloride*), 2,7-Dimethyl-acridine-3,6-diamine, BDBM50105464, CCG-35531, MFCD01572951, 2,7-Dimethyl-3,6-acridinediamine #, AKOS003658352, Acridine yellow H107 (*hydrochloride*), NCI60_000881, (6-amino-2,7-dimethyl-acridin-3-yl)amine, NS00039444, ST50307459, 3, 6-Diamino-2,7-dimethylacridine, hydrochloride, Q3762377, 3, 6-Acridinediamine, 2,7-dimethyl-, monohydrochloride, Acridine, 3,6-diamino-2, 7-dimethyl-, monohydrochloride
Theoretical properties:
molecular_formula: C15H15N3
molecular_weight: 237.30 g/mol
exact_mass: 237.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 64.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The monoprotonated form of 2,7-dimethylacridine-3,6-diamine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCCCCC/C=C\C[C@H]1O[C@H]1CCCCC
InChIKey: CCPPLLJZDQAOHD-BEBBCNLGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An optically active form of vernolic acid having (12<i>R</i>,13<i>S</i>)-configuration.
SMILES: O=C(O)CCCCCCC/C=C\C[C@@H]1O[C@@H]1CCCCC
InChIKey: CCPPLLJZDQAOHD-GJGKEFFFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An optically active form of vernolic acid having (12<i>S</i>,13<i>R</i>)-configuration.
SMILES: O=C(O)CCC/C=C\CC/C=C\C/C=C\CCCCC
InChIKey: HXQHFNIKBKZGRP-URPRIDOGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An octadecatrienoic acid having three double bonds located at positions 5, 9 and 12 (the <i>all</i>-<i>cis</i>-isomer).
Compound: 1-Methoxypropane
SMILES: O(CCC)C
InChIKey: VNKYTQGIUYNRMY-UHFFFAOYSA-N
Synonyms: 1-Methoxypropane, METHYL PROPYL ETHER, 557-17-5, Metopryl, Neothyl, Methyl n-propyl ether, propyl methyl ether, alpha-Methoxy propane, Ether, methyl propyl, EINECS 209-158-7, UNII-37D15RN2Z8, 37D15RN2Z8, PROPOXY METHYL ETHER, RefChem:6028, ALPHA-METHOXYPROPANE, 209-158-7, Propane, 1-methoxy-, MFCD00059399, UN2612, MeOPr, .alpha.-Methoxy propane, 1-Methoxypropane, 97%, n-C3H7OCH3, Valproic Acid Impurity 18, SCHEMBL5114, SCHEMBL5115, SCHEMBL12624, SCHEMBL19268, SCHEMBL27757, SCHEMBL308493, SCHEMBL1039505, SCHEMBL1247337, SCHEMBL1948605, SCHEMBL2229868, SCHEMBL2730962, SCHEMBL4337400, SCHEMBL4425820, SCHEMBL6324388, SCHEMBL7793900, SCHEMBL8724964, DTXSID0074558, SCHEMBL12891762, METHYL PROPYL ETHER [MI], Poly(ethylene Glycol) ~30000, GEO-01712, AKOS038416065, UN 2612, M0510, NS00021213, D91344, Q420967, Methyl propyl ether [UN2612]  [Flammable liquid], InChI=1/C4H10O/c1-3-4-5-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C4H10O
molecular_weight: 74.12 g/mol
exact_mass: 74.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methoxypropane, or methyl propyl ether, is an ether once used as a general anaesthetic.  It is a clear colorless flammable liquid with a boiling point of 38.8 °C.
Marketed under the trade names Metopryl and Neothyl, methoxypropane was used as an alternative to diethyl ether because of its greater potency.  Its use as an anaesthetic has since been supplanted by modern halogenated ethers which are much less flammable.
Compound: Globoidnan A
SMILES: O=C(O[C@@H](C(=O)O)Cc1cc(O)c(O)cc1)c2cc(c3cc(O)c(cc3c2)O)-c4cc(O)c(O)cc4
InChIKey: DHZIDIIBBCIIEG-XMMPIXPASA-N
Synonyms: Globoidnan A, Eritrichin, 8UFJ4K6MGW, 827322-48-5, RefChem:143448, DTXCID501325351, (2R)-3-(3,4-dihydroxyphenyl)-2-(4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyl)oxypropanoic acid, (2R)-3-(3,4-dihydroxyphenyl)-2-(5-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carbonyl)oxypropanoic acid, DTXSID60895853, CHEMBL5198157, SCHEMBL21176650, SCHEMBL29386308, Q5571076, 2-Naphthalenecarboxylic acid, 4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-, (1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl ester
Theoretical properties:
molecular_formula: C26H20O10
molecular_weight: 492.4 g/mol
exact_mass: 492.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 7
heavy_atom_count: 36
topological_polar_surface_area: 185 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Globoidnan A is a lignan found in Eucalyptus globoidea, a tree native to Australia.
The molecule has been found to weakly inhibit the action of HIV integrase (IC50 = 0.64 μM) in vitro. HIV integrase is an enzyme which is responsible for the introduction of HIV viral DNA into a host's cellular DNA.  It is not known that globoidnan A inhibits the action of other retroviral integrases.
Compound: CYCLOPENTANOL
SMILES: OC1CCCC1
InChIKey: XCIXKGXIYUWCLL-UHFFFAOYSA-N
Synonyms: CYCLOPENTANOL, 96-41-3, Cyclopentyl alcohol, Hydroxycyclopentane, UN2244, DTXSID1033371, 1L43Q07TBU, NSC-49117, DTXCID9013371, CHEBI:16133, UN-2244, RefChem:129864, 202-504-8, 1-cyclopentanol, MFCD00001363, CAS-96-41-3, HSDB 2821, EINECS 202-504-8, NSC 49117, cydopentanol, UNII-1L43Q07TBU, AI3-25264, YEG, 1-cyclopentyl alcohol, Cyclopentanol, 99%, CYCLOPENTANOL [MI], EC 202-504-8, SCHEMBL2433, SCHEMBL22716, SCHEMBL64478, MLS001055338, SCHEMBL181249, SCHEMBL285689, SCHEMBL993283, CHEMBL288998, SCHEMBL1299498, SCHEMBL1861623, SCHEMBL2845362, SCHEMBL7012417, SCHEMBL11668549, SCHEMBL18169824, BDBM36176, Cyclopentanol, analytical standard, HMS3039M14, NSC49117, STR07441, Tox21_200109, Tox21_303563, MSK1927-100M, STL280357, AKOS000118901, CS-W004073, UN 2244, NCGC00091006-01, NCGC00091006-02, NCGC00257249-01, NCGC00257663-01, SMR000673565, NS00006348, Cyclopentanol [UN2244]  [Flammable liquid], Cyclopentanol Solution in Methanol, 100ug/mL, EN300-19348, C02020, F044840, Q284201, F0001-2295, InChI=1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H, 25088-23-7, MFW
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, viscous liquid
color: Colorless, viscous liquid
odor: Odor of amyl alcohol, somewhat like peppermint
boiling_point: 140.4 °C @ 760 MM HG
melting_point: -19 °C
density: 0.9478 @ 20 °C/4 °C
solubility: SOL IN ALCOHOL, ETHER, ACETONE; SLIGHTLY SOL IN WATER
flash_point: 124 °F (NFPA, 2010)
vapor_pressure: 2.49 [mmHg]
Descriptions:
pubchem: Cyclopentanol is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.
chebi: The simplest member of the class of  cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols.
chembl: CYCLOPENTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentanol or cyclopentyl alcohol is the organic compound with the formula (CH2)4CHOH.  It is classified as a cyclic alcohol.
Compound: 3,3-DIMETHYL-2-BUTANOL
SMILES: OC(C(C)(C)C)C
InChIKey: DFOXKPDFWGNLJU-UHFFFAOYSA-N
Synonyms: 3,3-DIMETHYL-2-BUTANOL, 3,3-Dimethylbutan-2-ol, 464-07-3, Pinacolyl alcohol, tert-Butyl methyl carbinol, 2-Butanol, 3,3-dimethyl-, 2,2-Dimethyl-3-butanol, NSC-939, 5BV6T1107J, DTXSID10861947, RefChem:863304, DTXCID30810795, 207-347-9, 3,3-Dimethylbutane-2-ol, MFCD00004522, 2-Butanol, 3,3-dimethyl-, (S)-, NSC 939, EINECS 207-347-9, BRN 1718948, UNII-5BV6T1107J, HSDB 7711, 1,2,2-TRIMETHYL-1-PROPANOL, 3,3-dimethyl 2-butanol, SCHEMBL22818, SCHEMBL22819, 4-01-00-01727 (Beilstein Handbook Reference), (CH3)3CCH(CH3)OH, CHEMBL457417, NSC939, SCHEMBL1066926, SCHEMBL1379825, SCHEMBL5273399, SCHEMBL7856591, 2-?Butanol, 3,?3-?dimethyl, 3,3-Dimethyl-2-butanol, 98%, DL-3,3-DIMETHYLBUTAN-2-OL, SBB060164, PINACOLYL ALCOHOL, (+/-)-, AKOS009157834, 1-METHYL-2,2-DIMETHYLPROPANOL, AT51477, 3,3-DIMETHYL-2-BUTANOL [HSDB], BS-42251, Pinacolyl alcohol-tert-butyl methylcarbinol, DB-070730, D1511, NS00044117, ST51046399, 3,3-DIMETHYL-2-BUTANOL, (+/-)-, Q4026741
Theoretical properties:
molecular_formula: C6H14O
molecular_weight: 102.17 g/mol
exact_mass: 102.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless, liquid
color: Colorless, liquid
boiling_point: 120.4 °C
melting_point: 5.6 °C
density: 0.8122 g/cu cm
solubility: Very soluble ethanol, ethyl ether
flash_point: 78.8 °F, 26 °C: closed cup
vapor_pressure: 8.81 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pinacolyl alcohol (also known as 3,3-dimethylbutan-2-ol and as pine alcohol) is one of the isomeric hexanols and a secondary alcohol.
Pinacolyl alcohol appears on the List of Schedule 2 substances of the Chemical Weapons Convention as a precursor for the nerve agent soman.
Compound: CADALENE
SMILES: c12c(c(ccc1C(C)C)C)ccc(c2)C
InChIKey: VMOJIHDTVZTGDO-UHFFFAOYSA-N
Synonyms: CADALENE, Cadalin, 483-78-3, 4-Isopropyl-1,6-dimethylnaphthalene, 1,6-dimethyl-4-propan-2-ylnaphthalene, Naphthalene, 1,6-dimethyl-4-(1-methylethyl)-, 1,6-Dimethyl-4-(1-methylethyl)naphthalene, 1,6-dimethyl-4-isopropylnaphthalene, UNII-49X2436USB, Naphthalene, 4-isopropyl-1,6-dimethyl-, 49X2436USB, CADALENE [MI], DTXSID40197483, 1,6-Dimethyl-4-isopropylnaphthaIene, 1,6-dimethyl-4-(1-methylethyl) naphthalene, RefChem:122548, DTXCID50119974, 1,6-Dimethyl-4-Isopropyl Naphthalene, 610-418-0, VMOJIHDTVZTGDO-UHFFFAOYSA-N, 1,6-dimethyl-4-(propan-2-yl)naphthalene, SCHEMBL1299805, CHEBI:89476, AKOS006280705, LMPR0103330007, 4-(1-methylethyl)-1,6-dimethylnaphthalene, 1,6-dimethyl-4-(1-methylethyl)-naphthalene, NS00031790, G89257, Q2692437
Theoretical properties:
molecular_formula: C15H18
molecular_weight: 198.30 g/mol
exact_mass: 198.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cadalene is a sesquiterpene.
wikipedia: Cadalene or cadalin (4-isopropyl-1,6-dimethylnaphthalene) is a polycyclic aromatic hydrocarbon with a chemical formula C15H18 and a cadinane skeleton. It is derived from generic sesquiterpenes, and ubiquitous in essential oils of many higher plants.
Cadalene, together with retene, simonellite and ip-iHMN, is a biomarker of higher plants, which makes it useful for paleobotanic analysis of rock sediments.
The ratio of retene to cadalene in sediments can reveal the ratio of the genus Pinaceae in the biosphere.
Compound: tocainide
SMILES: O=C(Nc1c(cccc1C)C)C(N)C
InChIKey: BUJAGSGYPOAWEI-UHFFFAOYSA-N
Synonyms: tocainide, 41708-72-9, 2-AMINO-N-(2,6-DIMETHYLPHENYL)PROPANAMIDE, Tocainida, Tocainidum, Alanyl-2,6-xylidide, 2-Amino-2',6'-propionoxylidide, Astra W 36095, W-36095, 2-Amino-N-(2,6-dimethylphenyl)propionamid, 27DXO59SAN, CHEBI:9611, DTXSID9040766, 2-amino-N-(2,6-dimethylphenyl)propanimidic acid, W 36095, RefChem:898536, DTXCID7020766, C01BB03, W36095, 255-505-0, Tocainidum [INN-Latin], Tocainida [INN-Spanish], MFCD00072010, N-(2,6-dimethylphenyl)alaninamide, 2',6'-Propionoxylidide, 2-amino-, Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, 76213-25-7, SMR000466388, Tocainide (USAN/INN), EINECS 255-505-0, UNII-27DXO59SAN, BRN 2416564, Tocainide [USAN:INN:BAN], Tocainide?, 41708-72-9 (free base), TOCAINIDE [INN], TOCAINIDE [MI], TOCAINIDE [USAN], Prestwick0_001027, Prestwick1_001027, Prestwick2_001027, Prestwick3_001027, TOCAINIDE [VANDF], TOCAINIDE [MART.], TOCAINIDE [WHO-DD], CHEMBL1762, (-)-2-Amino-N-(2,6-dimethylphenyl)propanamide, SCHEMBL15761, BSPBio_001213, MLS000759525, MLS001423966, SPBio_003074, BPBio1_001335, GTPL7309, orb1308999, HMS2051G06, HMS2232D16, HMS3393G06, 53984-26-2, HY-B1798, EBC-26172, MFCD00941502, AKOS009044713, CCG-100842, DB01056, NC00092, SDCCGSBI-0633699.P001, NCGC00162129-01, NCGC00162129-02, NCGC00162129-03, NCGC00162129-04, NCGC00162129-09, AC-16017, AS-47668, SY244271, AB00514717, CS-0013837, NS00009050, 2-Amino-N-(2,6-dimethylphenyl)propanamide #, C07142, D06172, F15117, AB00514717-06, AB00514717_08, EN300-6499518, F600894, Q757058, BRD-A92670106-003-03-9, BRD-A92670106-003-05-4, Propanamide, 2-amino-N-(2,6-dimethylphenyl)-, (-)-
Theoretical properties:
molecular_formula: C11H16N2O
molecular_weight: 192.26 g/mol
exact_mass: 192.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 246-266 °C
Descriptions:
pubchem: Tocainide is a monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic. It has a role as a local anaesthetic, an anti-arrhythmia drug and a sodium channel blocker.
chebi: A monocarboxylic acid amide in which 2,6-dimethylphenylaniline and isobutyric acid have combined to form the amide bond; used as a local anaesthetic.
chembl: TOCAINIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Tocainide (Tonocard) is a class Ib antiarrhythmic agent. It is no longer sold in the United States.