JAZL/ChemGist-CHON huggingface dataset:
Compound: Darusentan
SMILES: O=C(O)[C@@H](Oc1nc(OC)cc(n1)OC)C(OC)(c2ccccc2)c3ccccc3
InChIKey: FEJVSJIALLTFRP-LJQANCHMSA-N
Synonyms: Darusentan, 171714-84-4, LU-135252, HMR-4005, 33JD57L6RW, DTXSID1057664, (+)-(S)-2-((4,6-Dimethoxy-2-pyrimidinyl)oxy)-3-methoxy-3,3-diphenylpropionic acid, DTXCID2031453, Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (S)-, (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-di(phenyl)propanoic acid, (2S)-2-[(4,6-dimethoxypyrimidin-2-yl)oxy]-3-methoxy-3,3-diphenylpropanoic acid, darusentanum, (2S)-2-((4,6-dimethoxypyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid, RefChem:130971, Darusentan [INN], MFCD00949063, CHEMBL23261, (S)-2-((4,6-Dimethoxypyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid, LU135252, Lu 135252, UNII-33JD57L6RW, S-Darusentan?, DARUSENTAN [MI], LU 127043, DARUSENTAN [WHO-DD], SCHEMBL795084, GTPL3508, orb1301774, GLXC-15448, Tox21_113760, BDBM50108202, 2-(4,6-dimethoxypyrimidin-2-yloxy)-3-methoxy-3,3-diphenylpropionic acid, AKOS015994552, DB04883, EE-0200, (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenyl-propanoic acid, (2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-3-methoxy-3,3-diphenylpropanoic acid, (S)-2-((4,6-Dimethoxy-2-pyrimidinyl)oxy)-3-methoxy-3,3-diphenylpropionic acid, NCGC00253632-01, AC-38120, Benzenepropanoic acid, alpha-((4,6-dimethoxy-2-pyrimidinyl)oxy)-beta-methoxy-beta-phenyl-, (alphaS)-, DA-52317, HY-15404, CAS-171714-84-4, CS-0006252, NS00069340, N16986, Q5225810, BRD-K54863166-001-01-9, (S)-2-(4,6-Dimethoxy-pyrimidin-2-yloxy)-3-methoxy-3,3-diphenyl-propionic acid, BENZENEPROPANOIC ACID, .ALPHA.-((4,6-DIMETHOXY-2-PYRIMIDINYL)OXY)-.BETA.-METHOXY-.BETA.-PHENYL-, (S)-
Theoretical properties:
molecular_formula: C22H22N2O6
molecular_weight: 410.4 g/mol
exact_mass: 410.14778643 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 9
heavy_atom_count: 30
topological_polar_surface_area: 100 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DARUSENTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Darusentan (LU-135252; HMR-4005) is an endothelin receptor antagonist. Gilead Colorado, a subsidiary of Gilead Sciences, under license from Abbott Laboratories, is developing darusentan for the potential treatment of uncontrolled hypertension.
In June 2003, Myogen licensed the compound from Abbott for its application in the cancer field.
In May 2007, a randomized, double-blind, active control, parallel assignment, safety and efficacy phase III trial was initiated in subjects who had completed the maintenance period of the DAR-312 study, but was terminated because the study did not reach its primary endpoints.
SMILES: OCCCCCCCC/C=C\C/C=C\CCCCC
InChIKey: JXNPEDYJTDQORS-HZJYTTRNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9<i>Z</i>,12<i>Z</i>-geoisomer).
Compound: 2-Bornanol, 2-methyl-
SMILES: OC1(C2(C(C)(C)C(C1)CC2)C)C
InChIKey: LFYXNXGVLGKVCJ-UHFFFAOYSA-N
Synonyms: 2-Bornanol, 2-methyl-, 68330-43-8, 18680-50-7, CCRIS 6593, 2-Methylborneol, starbld0001530, UNII-D43XMP4DNW, 3,4,7,7-tetramethylbicyclo[2.2.1]heptan-3-ol, SCHEMBL50282, LFYXNXGVLGKVCJ-UHFFFAOYSA-N, 2-Norbornanol, 1,2,7,7-tetramethyl-, 1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol #, Q1082826, (1R,2R)-1,2,7,7-Tetramethylbicyclo[2.2.1]heptan-2-ol, Bicyclo[2.2.1]heptan-2-ol, 1,2,7,7-tetramethyl-, (1R-exo)-
Theoretical properties:
molecular_formula: C11H20O
molecular_weight: 168.28 g/mol
exact_mass: 168.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170 °C
Descriptions:
wikipedia: 2-Methylisoborneol (MIB) is an irregular monoterpene derived from the universal monoterpene precursor geranyl pyrophosphate. MIB and the irregular sesquiterpene  geosmin together account for the majority of biologically caused taste and odor outbreaks in drinking water worldwide. MIB has a distinct earthy or musty odor, which most people can easily smell. The odor detection threshold of MIB is very low, ranging from 0.002 to 0.02 micrograms per liter in water. MIB is also a factor in cork taint in winemaking.
MIB is produced by various blue-green algae (cyanobacteria) and filamentous bacteria in the class Actinomycetia, and also some other prokaryotes and eukaryotes. The main genera in the cyanobacteria that have been shown to produce MIB include Oscillatoria, Phormidium, and Planktothrix, while the main genus in the Actinomycetia that produces MIB is Streptomyces.  They give a musty or earthy odor that can be quite strong if an algal bloom is present. Subsequent death of the microorganisms will release MIB that is trapped in the cells. Along with geosmin, the off flavors that result are issues in the seafood industry. This chemical is the major cause of "muddy" or "dirt" flavors in catfish and crawfish.
Rhodococcus and Comamonas bacteria can degrade 2-methylisoborneol.
Compound: Nicoracetam
SMILES: O=C1N(C(=O)c2cnc(OC)cc2)CCC1
InChIKey: WLMMDVSGDYEVAD-UHFFFAOYSA-N
Synonyms: Nicoracetam, 128326-80-7, Nicoracetam [INN], UNII-8U10GC2V6Y, 8U10GC2V6Y, 1-(6-Methoxynicotinoyl)-2-pyrrolidinone, DTXSID50155852, 2-Pyrrolidinone, 1-((6-methoxy-3-pyridinyl)carbonyl)-, nicoracetamum, RefChem:165720, DTXCID3078343, 1-(6-methoxypyridine-3-carbonyl)pyrrolidin-2-one, SCHEMBL1110653, CHEMBL2104757, NS00126349, Q7030505, 1-((6-Methoxy-3-pyridinyl)carbonyl)-2-pyrrolidinone
Theoretical properties:
molecular_formula: C11H12N2O3
molecular_weight: 220.22 g/mol
exact_mass: 220.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 59.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NICORACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 3-[(6-deoxyhexopyranosyl)oxy]-5,12,14-trihydroxy-19-oxocard-20(22)-enolide
SMILES: O=C1OCC(=C1)C2C3(C(O)(C4C(C5(C=O)C(O)(CC(OC6OC(C(O)C(C6O)O)C)CC5)CC4)CC3O)CC2)C
InChIKey: MFIXZHBJWSBQJA-UHFFFAOYSA-N
Synonyms: 3-[(6-deoxyhexopyranosyl)oxy]-5,12,14-trihydroxy-19-oxocard-20(22)-enolide, 1366-99-0, DTXSID30929492, AKOS024319429, 3-[(6-deoxy-L-mannopyranosyl)oxy]-5,12,14-trihydroxy-19-oxocard-20(22)-enolide
Theoretical properties:
molecular_formula: C29H42O11
molecular_weight: 566.6 g/mol
exact_mass: 566.27271215 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 40
topological_polar_surface_area: 183 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: alpha-Antiarin
SMILES: O=C1OCC(=C1)[C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@]5(C=O)[C@@](O)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H]([C@H]6O)O)C)CC5)CC4)C[C@H]3O)CC2)C
InChIKey: MFIXZHBJWSBQJA-OZQKXHGLSA-N
Synonyms: alpha-Antiarin, 23605-05-2, .alpha.-Antiarin, UNII-VPM8C16434, Antiarigenin + D-gulomethylose, VPM8C16434, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, Antiarigenin + D-gulomethylose [German], .ALPHA.-ANTIARIN [MI], 3-((6-Deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxocard-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-.BETA.-D-GULOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3.BETA.,5.BETA.,12.BETA.)-, Card-20(22)-enolide, 3-((6-deoxy-beta-D-glucopyranosyl)oxy)-5,12,14-trihydroxy-19-oxo-,(3-beta,5-beta,12-beta)-, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-((2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-((2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde, RefChem:111093, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-BETA-D-GULOPYRANOSYL)OXY)-5,12,14-TRIHYDROXY-19-OXO-, (3BETA,5BETA,12BETA)-, Antiarin, Antiarigenin 3-O-beta-D-antiaroside, C08847, SCHEMBL5085035, CHEMBL4441597, CHEBI:10214, DTXSID101318326, 3beta-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,12beta,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide, Q4774534, Q27108600
Theoretical properties:
molecular_formula: C29H42O11
molecular_weight: 566.6 g/mol
exact_mass: 566.27271215 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 40
topological_polar_surface_area: 183 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-Antiarin is a cardenolide glycoside.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Clostridium perfringens alpha toxin is a toxin produced by the bacterium Clostridium perfringens (C. perfringens) and is responsible for gas gangrene and myonecrosis in infected tissues. The toxin also possesses hemolytic activity.
Compound: 2-HEXANONE
SMILES: O=C(CCCC)C
InChIKey: QQZOPKMRPOGIEB-UHFFFAOYSA-N
Synonyms: 2-HEXANONE, Hexan-2-one, 591-78-6, Butyl methyl ketone, Methyl butyl ketone, 2-Oxohexane, Propylacetone, Methyl N-butyl ketone, n-Butyl methyl ketone, Hexanone-2, MNBK, Ketone, butyl methyl, methyl-n-butyl ketone, 6QDY60NH6N, DTXSID0022068, Butylmethyl Ketone, 2 Hexanone, Hexan 2 one, Ketone, Butylmethyl, Methyl n Butyl Ketone, Ketone, Methyl n-Butyl, n-Butyl Ketone, Methyl, RefChem:472860, DTXCID202068, 209-731-1, Hexanone, 30637-87-7, 2-Hexanone Methyl n-butyl ketone, MFCD00009482, n-C4H9COCH3, methylbutyl ketone, 2-Hexanone, analytical standard, HSDB 543, EINECS 209-731-1, UNII-6QDY60NH6N, BRN 1737676, CCRIS 8810, 2-hexanal, hexane-2-one, 2 -hexanone, methyl-4-pentanone, 2-HEXANONE [HSDB], Sodium Valproate Impurity O, SCHEMBL43282, 4-01-00-03298 (Beilstein Handbook Reference), 2-hexanone_GurudeebanSatyavani, SCHEMBL130966, SCHEMBL131915, SCHEMBL201183, CHEMBL195861, SCHEMBL1412971, SCHEMBL1580109, SCHEMBL4652958, SCHEMBL5737053, SCHEMBL10776683, SCHEMBL11431206, CHEBI:89206, METHYL BUTYL KETONE [MI], 2-Hexanone, reagent grade, 98%, METHYLBUTYLKETONE [USP-RS], STR04219, BBL011434, LMFA12000048, SBB061262, STL146542, AKOS000118992, EBC-627144, 2-Hexanone, purum, >=96.0% (GC), MSK001135-1000A, FH139049, PD124154, DB-003271, H0114, NS00008836, ST51047300, EN300-19141, 2-Hexanone Solution in Acetonitrile, 1000ug/mL, F098350, Q209404, Q63399049, F0001-1552, InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Characteristic acetone like odor, but more pungent
boiling_point: 261 °F at 760 mmHg (NTP, 1992)
melting_point: -71 °F (NTP, 1992)
density: 0.812 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 10 to 50 mg/mL at 72 °F (NTP, 1992)
flash_point: 73 °F (NTP, 1992)
vapor_pressure: 2 mmHg at 68 °F ; 3.8 mmHg at 77 °F (NTP, 1992)
Descriptions:
pubchem: Methyl-n-Butyl Ketone can cause developmental toxicity and male reproductive toxicity according to an independent committee of scientific and health experts.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hexanone, also known as methyl butyl ketone, MBK, is an organic compoundwith the molecular formula CH3C(O)(CH2)3CH3.  It is classified as a ketone. The compound is a colorless, water-like liquid that is used as a general solvent and in paints. It dissolves cellulose nitrate, vinyl polymers and copolymers, and natural and synthetic resins. It is recommended as a solvent because it is photochemically inactive; however it has a very low safe threshold limit value.
Compound: DTXSID50860035
SMILES: O=C(Oc1c(c2c(OC(CCCC(CCCC(CCCC(C)C)C)C)(C)CC2)c(c1C)C)C)CCC(=O)OCCO
InChIKey: AOBORMOPSGHCAX-UHFFFAOYSA-N
Synonyms: DTXSID50860035, 2-Hydroxyethyl 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate, RefChem:1063424, DTXCID30210296, 30999-06-5, Tocophersolan [USAN], Vitamin E TPGS, Tocofersolan (INN), Tocophersolan (USAN), 1-O-(2-hydroxyethyl) 4-O-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] butanedioate, Tocofersolan [INN], Tocofersolano, Tocofersolan, INN, Tocophersolan, USAN, orb2815193, SCHEMBL3139787, Aquasol E Tpgs Liquid 77iu/Ml, CHEBI:176233, HMS5084P20, AKOS015967005, FT40328, O1-(2-hydroxyethyl) O4-[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl] butanedioate, NS00014159, alpha-Tocopherol Polyethylene Glycol Succinate, D06174, SBI-0654656.0001, Q172409, BRD-A39830855-001-01-6, 2-Hydroxyethyl (2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl) succinate, 1217678-66-4
Theoretical properties:
molecular_formula: C35H58O6
molecular_weight: 574.8 g/mol
exact_mass: 574.42333957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 20
heavy_atom_count: 41
topological_polar_surface_area: 82.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tocophersolan is a tocol.
Compound: DIHYDROALPRENOLOL
SMILES: O(c1c(cccc1)CCC)CC(O)CNC(C)C
InChIKey: JVHCMYZFGCOCTD-UHFFFAOYSA-N
Synonyms: DIHYDROALPRENOLOL, 60106-89-0, 2ZT5710I4T, 1-((Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol, 2-Propanol, 1-((1-methylethyl)amino)-3-(2-propylphenoxy)-, H-56/56, (2-HYDROXY-3-(2-PROPYLPHENOXY)PROPYL)(PROPAN-2-YL)AMINE, 1-((1-METHYLETHYL)AMINO)-3-(2-PROPYLPHENOXY)-2-PROPANOL, [2-hydroxy-3-(2-propylphenoxy)propyl](propan-2-yl)amine, RefChem:388932, DIHYDROALPRENOLOL, (A+-)-, 1-(propan-2-ylamino)-3-(2-propylphenoxy)propan-2-ol, (+/-)-dihydroalprenolol, Dihydroalprenolol,(+/-), [3H]dihydroalprenolol, [3H]-dihydroalprenolol, DTXSID40866788, UNII-2ZT5710I4T, GTPL5388, CHEMBL1159723, SCHEMBL28179814, BDBM81447, 1-[(Propan-2-yl)amino]-3-(2-propylphenoxy)propan-2-ol, CHEBI:230338, DIHYDROALPRENOLOL, (+/-)-, CAS_43216, NSC_43216, PDSP1_000153, PDSP2_000152, NS00122689, Q5276415, DIHYDROALPRENOLOL, C15H25NO2, CID43216, PDSP1_000153, PDSP2_000152, LS-176066, 2-Propanol, 1-((1-methylethyl)amino)-3-(2-propylphenoxy)-, 1-((Methylethyl)amino)-3-(2-propylphenoxy)-2-propanol, D004082, 60106-89-0
Theoretical properties:
molecular_formula: C15H25NO2
molecular_weight: 251.36 g/mol
exact_mass: 251.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydroalprenolol is an alkylbenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydroalprenolol (DHA) is a hydrogenated alprenolol derivative that acts as a beta-adrenergic blocker. When the extra hydrogen atoms are tritium, it is a radiolabeled form of alprenolol, which is used to label beta-adrenergic receptors for isolation.
SMILES: O=C/1OCC\C1=C/C[C@@H]2[C@@]3([C@H](C(CCC3)(C)C)CC[C@]24OC4)C
InChIKey: MBPTXJNHCBXMBP-SDIIOJARSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: N-ACETYLANTHRANILIC ACID
SMILES: O=C(O)c1c(NC(=O)C)cccc1
InChIKey: QSACCXVHEVWNMX-UHFFFAOYSA-N
Synonyms: N-ACETYLANTHRANILIC ACID, 2-Acetamidobenzoic acid, 89-52-1, 2-(Acetylamino)benzoic acid, 2-Carboxyacetanilide, o-Acetamidobenzoic acid, Benzoic acid, 2-(acetylamino)-, o-Acetoaminobenzoic acid, N-Acetylanthranilate, 2-(Acetylamino)-benzoic acid, P1IE9J75C2, NSC-4000, NSC-17831, DTXSID9058991, CHEBI:36555, DEA NO. 8522, CHEBI:16803, RefChem:927025, DTXCID3048659, 201-914-4, Acetylanthranilic acid, o-Acetoaminobenozic acid, Anthranilic acid, N-acetyl-, NSC 17831, N-Acetylaminobenzoic acid, N-acetyl anthranilic acid, N-(Acetylamino)benzoic acid, EINECS 201-914-4, AI3-15469, o-acetamido benzoic acid, ZZ8, o-Acetylaminobenzoic acid, Maybridge1_000763, 2-acetylamino benzoic acid, UNII-P1IE9J75C2, Oprea1_069366, benzoic acid, 2-acetylamino-, SCHEMBL110042, SCHEMBL6197771, SCHEMBL6970301, N-Acetylanthranilic acid, 99%, SCHEMBL29437050, HMS543K15, NSC4000, NSC17831, BBL009698, SBB017529, STL141050, AKOS000280893, ST053521, A0078, NS00017743, C06332, Q6951344, InChI=1/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13
Theoretical properties:
molecular_formula: C9H9NO3
molecular_weight: 179.17 g/mol
exact_mass: 179.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetylanthranilic acid is an amidobenzoic acid consisting of anthranilic acid carrying an N-acetyl group. It is functionally related to an anthranilic acid. It is a conjugate acid of a N-acetylanthranilate.
chebi: An amidobenzoic acid consisting of anthranilic acid carrying an <em>N</em>-acetyl group.
wikipedia: N-Acetylanthranilic acid is an organic compound with the molecular formula C9H9NO3. It is an intermediate product in catabolism of quinaldine in Arthrobacter sp., and is further metabolized to anthranilic acid.
N-Acetylanthranilic acid can be synthesized from 2-bromoacetanilide via palladium-catalyzed carbonylation in tri-n-butylamine-water at 110–130 °C, under 3 atm of carbon monoxide. In the laboratory, it can be easily synthesized from anthranilic acid and acetic anhydride.
N-Acetylanthranilic acid exhibits triboluminescence when crushed. The fractured crystals have large electrical potentials between areas of high and low charge. When the electrons suddenly migrate to neutralize these potentials, flashes of deep blue light are created.
In the United States, it is a Drug Enforcement Administration-controlled List I chemical, because it has been used in the synthesis of methaqualone.
Compound: 1,3,5-TRINITROBENZENE
SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])cc(c1)[N+](=O)[O-]
InChIKey: UATJOMSPNYCXIX-UHFFFAOYSA-N
Synonyms: 1,3,5-TRINITROBENZENE, 99-35-4, sym-Trinitrobenzene, Trinitrobenzene, s-Trinitrobenzene, Benzite, syn-Trinitrobenzene, Trinitrobenzeen, Trinitrobenzol, Benzene, 1,3,5-trinitro-, symmetric Trinitrobenzene, 2,4,6-trinitrobenzene, NSC 36931, DTXSID6021406, 1,3,5-Trinitrobenzol, NSC-36931, 2H75703R1X, CHEBI:48113, RefChem:72350, Benzene, trinitro-(wet), DTXCID301406, CHEBI:48110, 202-752-7, Benzene, trinitro- (wet), RCRA waste number U234, Benzene,1,3,5-trinitro-, Trinitrobenzeen [Dutch], Trinitrobenzol [German], CCRIS 3093, HSDB 6005, EINECS 202-752-7, UN0214, UN1354, RCRA waste no. U234, AI3-08924, UNII-2H75703R1X, Trinitrobenzene, dry, Trinitrobenzene, wet, 1,5-Trinitrobenzene, 1,3,5-Trinitrobenzene (min 30wt% water), 1,3,5-trinitro-benzene, WLN: WNR CNW ENW, SCHEMBL18479, SCHEMBL212845, 65 - Explosives in groundwater, SYM-TRINITROBENZENE [MI], Trinitrobenzene, dry or wetted with < 30% water, by mass, 106 - Explosives in Groundwater, AAA09935, NSC36931, AKOS001092692, NS00004045, 1,3,5-Trinitrobenzene (wetted with ~40% water), Q420320, Trinitrobenzene, wetted with not <30% water, by mass, Z57056418, Trinitrobenzene, dry or wetted with <30% water, by mass, 1,3,5-Trinitrobenzene (wetted with ca. 40% Water) (unit weight on dry weight basis), Trinitrobenzene, dry or wetted with <30% water, by mass [UN0214]  [Explosive 1.1D], Trinitrobenzene, wetted with not <30% water, by mass [UN1354]  [Flammable solid]
Theoretical properties:
molecular_formula: C6H3N3O6
molecular_weight: 213.10 g/mol
exact_mass: 213.00218482 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow crystals
color: Yellow crystals
odor: Odorless
boiling_point: 315 °C
melting_point: 121.3 °C
density: 1.688 at 20 °C/4 °C
solubility: Solubility in water, 278 mg/L at 15 °C
vapor_pressure: 0.0000032 [mmHg]
Descriptions:
pubchem: 1,3,5-trinitrobenzene is a trinitrobenzene in which each of the nitro groups is meta- to the other two. It has a role as an explosive.
chebi: A trinitrobenzene in which each of the nitro groups is <em>meta</em>- to the other two.
wikipedia: 1,3,5-Trinitrobenzene is one of three isomers of trinitrobenzene with the formula C6H3(NO2)3. A pale yellow solid, the compound is highly explosive.