JAZL/ChemGist-CHON huggingface dataset:
Compound: 68745-38-0
SMILES: O=C1c2c(OC(C1)c3ccccc3)cc(O)cc2O
InChIKey: URFCJEUYXNAHFI-UHFFFAOYSA-N
Synonyms: 68745-38-0, 5,7-Dihydroxyflavanone, DTXSID80285959, RefChem:1072263, DTXCID90212731, (+/-)-pinocembrin, 5,7-dihydroxy-2-phenylchroman-4-one, rac-Pinocembrin, Pinocembrin (racemic), 5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one, ( inverted exclamation markA)-Pinocembrin, MFCD00017482, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, NSC279005, 5,7-Dihydroxy-2-phenyl-chroman-4-one, (s)-pinocembrin, (+/-)-5,7-Dihydroxyflavanone; NSC 43318, NSC43318, NSC-43318, NSC661207, ()-Pinocembrin, PTP inhibitor, 4l, MLS000877016, CHEMBL70518, SCHEMBL291899, MEGxp0_000456, orb1684311, orb3032915, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-, SCHEMBL30186539, ACon1_000231, 5,7-dihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, BDBM243060, HMS2267H13, HMS3330B01, GIA66042, HY-N2540, SBB066101, AKOS015895182, DL-0108, EBC-459046, FP66340, FS-7859, NSC-661207, SB17302, NCGC00180757-01, AC-35131, SMR000440642, ()-5,7-Dihydroxyflavanone; NSC 43318, DB-055185, CS-0022812, NS00097243, H37437, Q748200, BRD-A84450718-001-01-4, 5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-one #, 5,7-Dihydroxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (-)-, 4H-1-Benzopyran-4-one,3-dihydro-5,7-dihydroxy-2-phenyl-, (S)-
Theoretical properties:
molecular_formula: C15H12O4
molecular_weight: 256.25 g/mol
exact_mass: 256.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in <em>Piper sarmentosum</em> and <em>Cryptocarya chartacea</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pinocembrin is a flavanone, a type of flavonoid. It is an antioxidant found in damiana, honey, fingerroot, and propolis.
Pinocembrin can be converted biosynthetically to pinobanksin by hydroxylation.
Compound: ciproxifan
SMILES: O=C(c1ccc(OCCCc2[nH]cnc2)cc1)C3CC3
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Synonyms: ciproxifan, 184025-18-1, FUB-359, 5EVQ7IRG99, Methanone, cyclopropyl(4-(3-(1H-imidazol-5-yl)propoxy)phenyl)-, DTXSID50171532, Methanone, cyclopropyl(4-(3-(1H-imidazol-4-yl)propoxy)phenyl)-, cyclopropyl-(4-(3-1H-imidazol-4-yl)propyloxyphenyl)ketone, cyclopropyl-(4-(3-(3H-imidazol-4-yl)propoxy)phenyl)methanone, cyclopropyl-[4-[3-(3H-imidazol-4-yl)propoxy]phenyl]methanone, RefChem:918673, DTXCID0094023, FUB 359, cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone, FUB359, CHEMBL14638, (4-(3-(1H-imidazol-5-yl)propoxy)phenyl)(cyclopropyl)methanone, UNII-5EVQ7IRG99, MFCD00951610, SC 359, 4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole, Ciproxifan (FUB-359)?, GTPL1265, orb1688397, SCHEMBL3335184, BDBM27213, EX-A077, CHEBI:125467, GLXC-05066, BDBM50458225, Cyclopropylpyrrol4-[3-(1H-imidazol-4-yl)propoxy] phenylmorphomethanone, PDSP1_001280, PDSP2_001264, AKOS030526676, CS-0664, EX-5964, SB19526, SDCCGSBI-0633732.P001, NCGC00165775-01, NCGC00165775-02, NCGC00165775-03, NCGC00165775-10, DA-34977, HY-14567, TS-09274, L000187, Q5121322, BRD-K01767299-001-01-6, BRD-K01767299-050-02-1, cyclopropyl 4-(3-(1H-imidazol-4-yl)propyloxy)phenyl ketone, (4-(3-(1H-imidazol-4-yl)propoxy)phenyl)(cyclopropyl)methanone, Cyclopropyl{4-[3-(1H-imidazol-5-yl)propoxy]phenyl}methanone
Theoretical properties:
molecular_formula: C16H18N2O2
molecular_weight: 270.33 g/mol
exact_mass: 270.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 55 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone is an aromatic ketone.
chembl: CIPROXIFAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ciproxifan is an extremely potent histamine H3 inverse agonist/antagonist.
The histamine H3 receptor is an inhibitory autoreceptor located on histaminergic nerve terminals, and is believed to be involved in modulating the release of histamine in the brain. Histamine has an excitatory effect in the brain via H1 receptors in the cerebral cortex, and so drugs such as ciproxifan which block the H3 receptor and consequently allow more histamine to be released have an alertness-promoting effect.
Ciproxifan produces wakefulness and attentiveness in animal studies, and produced cognitive enhancing effects without prominent stimulant effects at relatively low levels of receptor occupancy, and pronounced wakefulness at higher doses. It has therefore been proposed as a potential treatment for sleep disorders such as narcolepsy and to improve vigilance in old age, particularly in the treatment of conditions such as Alzheimer's disease. It also potentiated the effects of antipsychotic drugs, and has been suggested as an adjuvant treatment for schizophrenia.
Compound: Mebhydrolin
SMILES: N1(Cc2c3c(cccc3)n(c2CC1)Cc4ccccc4)C
InChIKey: FQQIIPAOSKSOJM-UHFFFAOYSA-N
Synonyms: Mebhydrolin, 524-81-2, Mebhydroline, Mebhidrolina, Mebhydrolinum, Bexidal, 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole, 9SUK9B7XVY, NSC-757830, DTXSID5048558, 5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido(4,3-b)indole, 5-benzyl-2-methyl-3,4-dihydro-1H-pyrido(4,3-b)indole, mebidrolina, 5-Benzyl-1,3,4,5-tetrahydro-2-methyl-2H-pyrido[4,3-b]indole, RefChem:156187, DTXCID8028187, diazolinum (for the napadisilate), R06AX15, 208-364-4, 5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole, Diasoline, MFCD00865679, 5-benzyl-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole, Mebhydrolin (INN), MEBHYDROLIN [INN], 3-Benzyl-6-methyl-1,2,3,4-tetrahydro-.gamma.-carboline, Mebhydrolin [INN:BAN], Mebhydroline [INN-French], Mebhydrolinum [INN-Latin], Mebhidrolina [INN-Spanish], ST077696, EINECS 208-364-4, UNII-9SUK9B7XVY, Mebhydrolin?, 1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-, Bexidal (TN), 2-methyl-5-benzyl-1,2,3,4-tetrahydropyridino[4,3-b]indole, BAS 07119675, Enamine_003214, MEBHYDROLINE [MI], MEBHYDROLIN [MART.], Oprea1_493964, SCHEMBL29802, MEBHYDROLIN [WHO-DD], MLS006011579, orb1300088, CHEMBL1625607, SCHEMBL29808874, HY-B1303A, CHEBI:135144, GLXC-23987, HMS1403C02, AAA52481, ALBB-038646, CCG-25295, EBC-03753, EX-A14951, STL554133, AKOS000115947, DB13808, NSC 757830, NCGC00085849-02, DA-55312, MS-23933, SMR000097302, ST088437, SY133309, SBI-0051644.P002, AB00053596, CS-0013654, EN300-02843, D08161, G12710, AB00053596_15, Q1994982, BRD-K29713308-001-01-7, BRD-K29713308-077-02-5, BRD-K29713308-077-03-3, BRD-K29713308-077-04-1, Z56841337, 5-Benzyl-2-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole #
Theoretical properties:
molecular_formula: C19H20N2
molecular_weight: 276.4 g/mol
exact_mass: 276.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 8.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mebhydrolin is a member of indoles.
chembl: MEBHYDROLIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mebhydrolin (INN) or mebhydroline is an antihistamine. It is not available in the United States, but it is in various other countries under the brand names Bexidal (BD) and Diazolin (RU). It is used for symptomatic relief of allergic symptoms caused by histamine release, including nasal allergies and allergic dermatosis.
Mebhydrolin has been shown to magnify the performance-deficit effects of alcohol.
Compound: MDMEO
SMILES: O1c2c(ccc(c2)CC(NOC)C)OC1
InChIKey: MTIKJUJMCMDSGM-UHFFFAOYSA-N
Synonyms: MDMEO, 1-(1,3-benzodioxol-5-yl)-N-methoxypropan-2-amine, 74698-48-9, 2N67Z48J84, 3,4-Methylenedioxy-N-methoxyamphetamine, MDMEOA, N-Methoxy-alpha-methyl-1,3-benzodioxole-5-ethanamine, N-METHOXY-.ALPHA.-METHYL-1,3-BENZODIOXOLE-5-ETHANAMINE, RefChem:91258, UNII-2N67Z48J84, SCHEMBL5294687, DTXSID50660370, methoxY-3,4-methylendioxyamphetamin, Q10859661, 1-(2H-1,3-Benzodioxol-5-yl)-N-methoxypropan-2-amine
Theoretical properties:
molecular_formula: C11H15NO3
molecular_weight: 209.24 g/mol
exact_mass: 209.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMEO, also known as 3,4-methylenedioxy-N-methoxyamphetamine or as N-methoxy-MDA, is a psychoactive drug of the phenethylamine, amphetamine, and MDxx families. It is the N-methoxy derivative of MDA.
Compound: 2,2,4,4,6,8,8-HEPTAMETHYLNONANE
SMILES: C(CC(C)(C)C)(CC(CC(C)(C)C)C)(C)C
InChIKey: VCLJODPNBNEBKW-UHFFFAOYSA-N
Synonyms: 2,2,4,4,6,8,8-HEPTAMETHYLNONANE, 4390-04-9, Nonane, 2,2,4,4,6,8,8-heptamethyl-, DTXSID7052101, 8LP0677305, DTXCID5030668, CHEBI:131383, RefChem:440687, (+-)-2,2,4,4,6,8,8-Heptamethylnonane, 224-506-8, isocetane, MFCD00008856, NSC-77129, 2,2,4,4,6,8,8-heptamethyl-nonane, Cyprane, J125.176G, SCHEMBL669997, orb3143105, CHEMBL3561882, UNII-8LP0677305, 2,4,4,6,8,8-Heptamethylnonane, NSC77129, EINECS 224-506-8, Tox21_303743, NSC 77129, AKOS015912716, Nonane,2,4,4,6,8,8-heptamethyl-, FH11941, 2,2,4,4,6,8,8,-Heptamethylnonane, 2,2,4,4,6,8,8-?Heptamethylnonane, NCGC00357049-01, AS-60782, SY049013, CAS-4390-04-9, CS-0204778, H0365, NS00009921, 2,2,4,4,6,8,8-Heptamethylnonane, 98%, D97846, EC 224-506-8, NONANE, 2,2,4,4,6,8,8-HEP-TAMETHYL, Q754394, (+/-)-2,2,4,4,6,8,8-HEPTAMETHYLNONANE, InChI=1/C16H34/c1-13(10-14(2,3)4)11-16(8,9)12-15(5,6)7/h13H,10-12H2,1-9H
Theoretical properties:
molecular_formula: C16H34
molecular_weight: 226.44 g/mol
exact_mass: 226.266051085 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 16
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 1.0 [mmHg]
Descriptions:
pubchem: 2,2,4,4,6,8,8-heptamethylnonane is a branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
chebi: A branched alkane that is nonane carrying seven methyl substituents at positions 2, 2, 4, 4, 6, 8 and 8.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isocetane (2,2,4,4,6,8,8-heptamethylnonane) is a highly branched alkane used as a reference in determining the cetane number of diesel. It has a cetane number of 15. Isocetane replaced 1-methylnaphthalene in 1962 as the lower reference for cetane number (1-methylnaphthalene has cetane number zero) owing to the oxidation instability and difficulty of use of 1-methylnaphthalene in the reference engine.
Strictly speaking, if the standard meaning of ‘iso’ is followed, the name isocetane should be reserved for the isomer 2-methylpentadecane.  However, 2,2,4,4,6,8,8-heptamethylnonane is by far the most important isomer of cetane and so, historically, it has ended up with this name.
SMILES: O=C(OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)CCCCCCC/C=C\CCCCCCCC
InChIKey: PHYFQTYBJUILEZ-IUPFWZBJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triglyceride formed by esterification of the three hydroxy groups of glycerol with oleic acid. Triolein is one of the two components of Lorenzo's oil.
chembl: GLYCERYL TRIOLEATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Mdmeoet
SMILES: O1c2c(ccc(c2)CC(NCCOC)C)OC1
InChIKey: LOZJEWOZOKSOKA-UHFFFAOYSA-N
Synonyms: Mdmeoet, Methylenedioxymethoxyethylamphetamine, 74698-44-5, YPA4B5U3U8, UNII-YPA4B5U3U8, 3,4-Methylenedioxy-N-methoxyethylamphetamine, N-(2-Methoxyethyl)-alpha-methyl-1,3-benzodioxole-5-ethanamine, (1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl)(2-methoxyethyl)amine, N-(2-Methoxyethyl)-?-methyl-1,3-benzodioxole-5-ethanamine, SCHEMBL5303014, DTXSID10660371, DTXSID401348154, ZCA69844, Q6823990, 1-(1,3-Benzodioxol-5-yl)-N-(2-methoxyethyl)-2-propanamine, 1-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)propan-2-amine, 1-(2H-1,3-Benzodioxol-5-yl)-N-(2-methoxyethyl)propan-2-amine, N-(2-METHOXYETHYL)-.ALPHA.-METHYL-1,3-BENZODIOXOLE-5-ETHANAMINE
Theoretical properties:
molecular_formula: C13H19NO3
molecular_weight: 237.29 g/mol
exact_mass: 237.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMEOET, also known as 3,4-methylenedioxy-N-methoxyethylamphetamine or as N-methoxyethyl-MDA, is a psychoactive drug of the phenethylamine, amphetamine, and MDxx families. It is the N-methoxyethyl derivative of MDA.
Compound: 3,4-Methylenedioxy-N-methylphentermine
SMILES: O1c2c(ccc(c2)CC(NC)(C)C)OC1
InChIKey: CRFWCCGPRXKZSM-UHFFFAOYSA-N
Synonyms: 3,4-Methylenedioxy-N-methylphentermine, MDMP, 81262-69-3, P556669V7S, UNII-P556669V7S, [1-(1,3-dioxaindan-5-yl)-2-methylpropan-2-yl](methyl)amine, (1-(2H-1,3-Benzodioxol-5-yl)-2-methylpropan-2-yl)(methyl)amine, N,alpha,alpha-Trimethyl-1,3-benzodioxole-5-ethanamine, 3,4-Methylenedioxy-alpha,alpha,N-trimethylphenethylamine, CHEMBL347779, SCHEMBL20970905, SCHEMBL30412807, DTXSID10658475, EN300-1995969, Q4634077, 1-(2H-1,3-Benzodioxol-5-yl)-N,2-dimethylpropan-2-amine, 3,4-METHYLENEDIOXY-.ALPHA.,.ALPHA.,N-TRIMETHYLPHENETHYLAMINE, N,.ALPHA.,.ALPHA.-TRIMETHYL-1,3-BENZODIOXOLE-5-ETHANAMINE
Theoretical properties:
molecular_formula: C12H17NO2
molecular_weight: 207.27 g/mol
exact_mass: 207.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: MDMP, also known as 3,4-methylenedioxy-N-methylphentermine or as α-methyl-MDMA, is a lesser-known psychoactive drug of the phenethylamine, amphetamine, and MDx families.
Compound: N-Hydroxy mda
SMILES: O1c2c(ccc(c2)CC(NO)C)OC1
InChIKey: FNDCTJYFKOQGTL-UHFFFAOYSA-N
Synonyms: N-Hydroxy mda, N-Hydroxy-3,4-methylenedioxyamphetamine, 74698-47-8, N-OH-Mda, N-Hydroxy methylenedioxyamphetamine, SJE1T2B1A7, MDOH, N-Hydroxy-1-(3,4-methylenedioxyphenyl)-2-aminopropane, 1,3-Benzodioxole-5-ethanamine, N-hydroxy-alpha-methyl-, RefChem:830111, 114562-59-3, N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]hydroxylamine, N-hydroxy-MDA (hydrochloride), NCGC00247701-01, UNII-SJE1T2B1A7, Methylenedioxyhydroxyamphetamine, 3,4-Methylenedioxy-N-hydroxyamphetamine, N-HYDROXY-MDA, MDH (PSYCHEDELIC), (+/-)-N-HYDROXY-3 4-METHYLENEDIOXYAMPHE, N-HYDROXYTENAMPHETAMINE, CHEMBL127313, N-Hydroxy-alpha-methyl-1,3-benzodioxole-5-ethanamine, SCHEMBL1742365, DEA No. 7402, SCHEMBL29936252, DTXSID30860972, FNDCTJYFKOQGTL-UHFFFAOYSA-N, AKOS006283222, n-hydroxy-3,4-methylenedioxymethamphetamine, NS00017970, C22807, (+/-)-N-Hydroxy-3,4-methylenedioxyamphetamine, 3,4-METHYLENEDIOXY-N-HYDROXYAMPHETAMINE-, Q4043402, 1-(2H-1,3-Benzodioxol-5-yl)-N-hydroxypropan-2-amine, N-hydroxy-3,4-methylenedioxyamphetamine (N-hydroxy MDA), (+/-)-N-HYDROXY-3,4-(METHYLENEDIOXY)AMPHETAMINE, N-[alpha-Methyl-3,4-(methylenedioxy)phenethyl]hydroxylamine, (+/-)-N-Hydroxy-3,4-methylenedioxyamphetamine, analytical standard, 1,3-BENZODIOXOLE-5-ETHANAMINE, N-HYDROXY-.ALPHA.-METHYL-, (+/-)-N(.ALPHA.-METHYL-3,4-(METHYLENEDIOXY)PHENETHYL)HYDROXYLAMINE
Theoretical properties:
molecular_formula: C10H13NO3
molecular_weight: 195.21 g/mol
exact_mass: 195.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4-Methylenedioxy-N-hydroxyamphetamine (MDOH, MDH), also known as N-hydroxy-MDA, is an entactogen, psychedelic, and stimulant of the phenethylamine, amphetamine, and MDxx families. It is the N-hydroxy homologue of MDA, and the N-desmethyl homologue of FLEA (MDMOH).
SMILES: O=C1O[C@H]([C@@H]([C@@H](OC)/C(=C/C=C/C(=C/c2nc(C)oc2)/C)/C)C)C[C@H](O)[C@@]3(O[C@@H]3C=C[C@H]([C@H]4C[C@@H](C[C@H]5[C@H]1O5)CC(=O)O4)C)C
InChIKey: OWPCHSCAPHNHAV-DLABXAFDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An macrolide antibiotic isolated from the pathogenic plant fungus <em>Rhizopus microsporus</em>. It also exhibits antitumour and antimitotic activity.
Compound: 4-tert-Butylcatechol
SMILES: Oc1c(O)ccc(c1)C(C)(C)C
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Synonyms: 4-tert-Butylcatechol, 98-29-3, p-tert-Butylcatechol, p-tert-Butyl catechol, Synox TBC, 1,2-Benzenediol, 4-(1,1-dimethylethyl)-, 4-tert-butyl catechol, DTXSID5024687, NSC-5310, 9A069144KR, DTXCID804687, para-tert-butyl catechol, 4-tertiary butyl catechol, RefChem:858183, 202-653-9, 4-(tert-butyl)benzene-1,2-diol, 4-tert-butylbenzene-1,2-diol, 4-tert-Butylpyrocatechol, 4-T-BUTYLCATECHOL, 4-t-Butylpyrocatechol, p-tert-Butylpyrocatechol, 4-tert-Butylcatechin, p-t-Butylpyrocatechol, 4-tert-Butyl-1,2-benzenediol, Pyrocatechol, 4-tert-butyl-, 4-TBC, 1,2-Dihydroxy-4-tert-butylbenzene, 4-tert-Butyl-1,2-dihydroxybenzene, 4-tert-Butylpyrokatechin, NSC 5310, MFCD00002201, NCGC00091483-03, 4-tert-Butyl-pyrocatechol, CAS-98-29-3, CCRIS 3332, 4-tert-Butylpyrokatechin [Czech], EINECS 202-653-9, BRN 2043335, 4-(1,1-Dimethylethyl)-1,2-benzenediol, AI3-24363, UNII-9A069144KR, p-tertbutylcatechol, 4-tertbutylcatechol, p-t-butyl catechol, 4- t-Butylcatechol, 4-tert-butylcathechol, p-tert.-butylcatechol, 4k7o, 4-tert.-butyl-catechol, 4-tertiarybutyl catechol, 4-(tert-butyl)pyrocatechol, 4-(tertbutyl)-pyrocatechol, 4-tert.-butyl pyrocatechol, EC 202-653-9, 4-(tert-butyl)-pyrocatechol, SCHEMBL50705, 4-t-Butyl-1,2-benzenediol, 4-06-00-06014 (Beilstein Handbook Reference), MLS001065578, BIDD:ER0238, 4-tert-Butylpyrocatechol(TBC), CHEMBL220845, orb3027178, 4-(1,1-Dimethylethyl)catechol, BUTYL CATECHOL, P-TERT-, SCHEMBL29358687, 1, 4-(1,1-dimethylethyl)-, NSC5310, 4-tert-Butylcatechol, >=99.0%, Tox21_202989, Tox21_400003, BBL011511, EBC-03345, MSK165213, SBB061378, STL146627, AKOS000119685, CS-W017861, FB62985, NCGC00091483-01, NCGC00091483-02, NCGC00091483-04, NCGC00091483-05, NCGC00260534-01, WLN: QR BQ DX1 & 1 & 1, 4-tert-Butylcatechol (CAS 98-29-3), AC-10567, BP-30171, SMR000568493, VS-02966, 4-tert-Butylcatechol, >=98.0% (HPLC), DB-057718, B0739, NS00006528, ST50824899, EN300-19909, D77815, F791488, Q840843, 4-tert-Butylcatechol, SAJ first grade, >=98.0%, 4-tert-Butylcatechol, technical, flakes, >=98% (HPLC), F1995-0233, Z104476062, 4-(1,1-Dimethylethyl)-1,2-benzenediol; 4-tert-Butylpyrocatechol; PTBC; TBC, InChI=1/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: 130 °C
vapor_pressure: 0.0028 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-tert-Butylcatechol (TBC) is an organic chemical compound which is a derivative of catechol.  TBC is available in the form of a solid crystal flake and 85% solution in methanol or water.
SMILES: O=C1[C@H](/C=C/[C@@H](O)CCCCC)[C@@H](C/C=C\CCCC(=O)O)[C@H](C1)O
InChIKey: BHMBVRSPMRCCGG-OUTUXVNYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of  prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5<i>Z</i>,9α,13<i>E</i>,15<i>S</i>- stereoisomer).
chembl: PROSTAGLANDIN D2 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 18-HYDROXYCORTICOSTERONE
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC2)CO)(C)CC1
InChIKey: HFSXHZZDNDGLQN-ZVIOFETBSA-N
Synonyms: 18-HYDROXYCORTICOSTERONE, 561-65-9, 4U5T0O9SI3, 11beta,18,21-trihydroxy-pregn-4-ene-3,20-dione, CHEBI:16485, DTXSID80897516, Pregn-4-ene-3,20-dione, 11,18,21-trihydroxy-, (11beta)-, 18 Hydrocorticosterone, 18-Hydrocorticosterone, RefChem:79365, Hydroxycorticosterone, 18, 18 HYDROXYCORTICOSTERONE, DTXCID601326871, (1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo(8.7.0.02,7.011,15)heptadec-6-en-5-one, 209-221-9, 11beta,18,21-Trihydroxypregn-4-ene-3,20-dione, 18-hydroxy corticosterone, (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (8S,9S,10R,11S,13R,14S,17S)-11-Hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, UNII-4U5T0O9SI3, EINECS 209-221-9, SCHEMBL142427, Pregn-4-ene-3,20-dione, 11,18,21-trihydroxy-, (11.beta.)-, orb1987440, orb3141074, HFSXHZZDNDGLQN-ZVIOFETBSA-N, EX-A10383, LMST02030091, MFCD00042685, MSK160448, MSK160448-100AW, 18-Hydroxycorticosterone, 97% (CP), AKOS027320497, MSK160448-10A, AS-6177, CS-W013895, FH08456, HY-W013179, PD099481, NS00042786, 4-Pregnene-11beta,18,21-triol-3,20-dione, C01124, 11b,18,21-trihydroxy-pregn-4-ene-3,20-dione, Q3597767, 18-Hydroxycorticosterone Solution in Acetonitrile, 10ug/mL, 18-Hydroxycorticosterone Solution in Acetonitrile/Water, 100ug/mL, PREGN-4-ENE-3,20-DIONE, 11.BETA.,18,21-TRIHYDROXY-, 11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C21H30O5
molecular_weight: 362.5 g/mol
exact_mass: 362.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 18-hydroxycorticosterone is a 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 18-hydroxy steroid, a 20-oxo steroid and a 3-oxo steroid. It is functionally related to a corticosterone.
chebi: A 18-hydroxy steroid that is corticosterone substituted by a hydroxy group at position 18.
wikipedia: 18-Hydroxycorticosterone is an endogenous steroid. It is a derivative of corticosterone.