JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,3-CYCLOHEXADIENE
SMILES: C=1C=CCCC1
InChIKey: MGNZXYYWBUKAII-UHFFFAOYSA-N
Synonyms: 1,3-CYCLOHEXADIENE, Cyclohexa-1,3-diene, 592-57-4, JV5W0EG5BP, CHEBI:37610, DTXSID30862259, RefChem:72543, DTXCID00811052, 209-764-1, CYCLOHEXADIENE, 1,2-dihydrobenzene, MFCD00001532, 29797-09-9, Dihydro-benzene; Cyclohexa-1,3-diene, 1165952-91-9, Cyclohexadiene-1,3, 1,3-cyclohexanediene, EINECS 209-764-1, UNII-JV5W0EG5BP, cyclohexa-1, 1,3 cyclohexadiene, 2,4-cyclohexadiene, EINECS 249-853-2, 1,-3-cyclohexadiene, 1,3-cyclo hexadiene, BENZENE, DIHYDRO-, SCHEMBL4967, SCHEMBL18762, SCHEMBL21859, SCHEMBL194088, SCHEMBL227555, SCHEMBL544532, SCHEMBL841491, SCHEMBL841817, SCHEMBL845911, UNII-7Y6A5B2T62, SCHEMBL1298648, SCHEMBL1510112, SCHEMBL2718753, SCHEMBL2720207, SCHEMBL5245332, SCHEMBL5501381, SCHEMBL5682476, SCHEMBL8005441, SCHEMBL9833781, SCHEMBL11044374, SCHEMBL11044377, SCHEMBL16238467, 7Y6A5B2T62, STR07880, STL281378, AKOS009119921, 1,3-Cyclohexadiene (Stabilized with BHT), NS00042655, EN300-27318, F17012, F123000, Q387320, InChI=1/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H, 1,3-Cyclohexadiene, contains 0.05% BHT as inhibitor, 97%
Theoretical properties:
molecular_formula: C6H8
molecular_weight: 80.13 g/mol
exact_mass: 80.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 81 °C
melting_point: -89 °C
density: Relative density (water = 1): 0.84
solubility: Solubility in water: none
flash_point: 26 °C c.c.
vapor_pressure: 97.3 [mmHg]
Descriptions:
pubchem: Cyclohexa-1,3-diene is a cyclohexadiene.
wikipedia: Cyclohexa-1,3-diene is an organic compound with the formula (C2H4)(CH)4.  It is a colorless, flammable liquid. Its refractive index is 1.475 (20 °C, D).  It is one of two isomers of cyclohexadiene, the other being 1,4-cyclohexadiene. It is commonly referred to as "benzane" due to the structural similarities to benzene and benzyne.
Compound: 1,4-CYCLOHEXADIENE
SMILES: C1=CCC=CC1
InChIKey: UVJHQYIOXKWHFD-UHFFFAOYSA-N
Synonyms: 1,4-CYCLOHEXADIENE, Cyclohexa-1,4-diene, 628-41-1, 0F8Z5909QZ, DTXSID0060854, CHEBI:37611, RefChem:73171, DTXCID6043547, 211-043-1, 1,4-Dihydrobenzene, 1,4-Cyclohexanediene, MFCD00001535, 1,4-Cyclohexadiene ~0.1% hydroquinone as stabilizer, EINECS 211-043-1, 1,4-Cyclohexadiene, 97%, UNII-0F8Z5909QZ, 1,4 cyclohexadiene, SCHEMBL22260, SCHEMBL44190, SCHEMBL65096, SCHEMBL150525, SCHEMBL322563, SCHEMBL552348, SCHEMBL1829489, SCHEMBL2721254, SCHEMBL6165448, SCHEMBL17421766, AKOS015902349, BP-31161, 1,4-Cyclohexadiene (stabilized with BHT), NS00035192, 1,4-Cyclohexadiene, purum, >=97.0% (GC), D89254, EN300-112479, F102018, Q161523, InChI=1/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H
Theoretical properties:
molecular_formula: C6H8
molecular_weight: 80.13 g/mol
exact_mass: 80.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclohexa-1,4-diene is a cyclohexadiene.
wikipedia: 1,4-Cyclohexadiene is an organic compound with the formula C6H8.  It is a colourless, flammable liquid that is of academic interest as a prototype of a large class of related compounds called terpenoids, an example being γ-terpinene. An isomer of this compound is 1,3-cyclohexadiene.
Compound: KBioGR_000320
SMILES: O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@H](C)CCC[C@H](C=C1)O)O)=C)Cc4ccccc4
InChIKey: GBOGMAARMMDZGR-BKRFDJOMSA-N
Synonyms: KBioGR_000320, KBioSS_000320, BDBM55355, cid_2724383, KBio2_000320, KBio2_002888, KBio2_005456, KBio3_000639, KBio3_000640, Bio2_000320, Bio2_000800, HMS2235E17, LSM-6235, SR-01000759238, SR-01000759238-4, Q27166768, Cytochalasin B - CASMI2016 Category 1 - Challenge 3, Cytochalasin B - CASMI2016 Category 1 - Challenge 8
Theoretical properties:
molecular_formula: C29H37NO5
molecular_weight: 479.6 g/mol
exact_mass: 479.26717328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 35
topological_polar_surface_area: 95.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: PENTYL BUTYRATE
SMILES: O=C(OCCCCC)CCC
InChIKey: CFNJLPHOBMVMNS-UHFFFAOYSA-N
Synonyms: PENTYL BUTYRATE, Amyl butyrate, Pentyl butanoate, 540-18-1, n-Amyl butyrate, Butanoic acid, pentyl ester, 1-Pentyl butyrate, Amyl butanoate, Butyric acid, pentyl ester, n-Pentyl n-butyrate, n-Pentyl butyrate, FEMA No. 2059, 3Q2JP0VD8J, DTXSID4041604, NSC-7935, DTXCID2021604, CHEBI:87684, RefChem:162875, 208-739-2, n-Pentyl butanoate, N-Amyl n-butyrate, MFCD00048850, Amyl butyrate (natural), Butanoic acid pentyl ester, Butyric Acid Amyl Ester, NSC 7935, EINECS 208-739-2, UNII-3Q2JP0VD8J, amylbutyrat, BRN 1752307, AI3-06124, Pentyl butanoate, 9CI, N-Amyl butyrate, 8CI, AMYL BUTYRATE [FCC], n-Butyric acid n-amyl ester, AMYL BUTYRATE [FHFI], WLN: 5OV3, N-AMYL BUTYRATE [MI], SCHEMBL117196, SCHEMBL127314, SCHEMBL133540, Amyl butyrate, >=98%, FG, SCHEMBL2049673, SCHEMBL5069215, CHEMBL3183048, FEMA 2059, NSC7935, Tox21_302013, LMFA07010989, SBB060758, AKOS015903371, NCGC00255424-01, CAS-540-18-1, B0755, NS00011958, ST51046876, Q419484, InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H
Theoretical properties:
molecular_formula: C9H18O2
molecular_weight: 158.24 g/mol
exact_mass: 158.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 185.00 to 187.00 °C. @ 760.00 mm Hg
melting_point: -73.2 °C
density: 0.863-0.866
solubility: 0.06 mg/mL at 20 °C
flash_point: 135 °F (NFPA, 2010)
Descriptions:
pubchem: Pentyl butyrate is the butyrate ester of pentan-1-ol. It has a role as a metabolite. It is functionally related to a pentan-1-ol.
chebi: The butyrate ester of pentan-1-ol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentyl butyrate, also known as pentyl butanoate or amyl butyrate, is an ester that is formed when pentanol is reacted with butyric acid, usually in the presence of sulfuric acid as a catalyst. This ester has a smell reminiscent of pear or apricot. This chemical is used as an additive in cigarettes.
SMILES: O=C1C(=CC(=O)C(=C1C)C)C/C=C(\CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)/C
InChIKey: FKUYMLZIRPABFK-RLAZMVNUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A plastoquinone in which the number of isoprene units in the side chain is 9.
Compound: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose
SMILES: O=C(O)[C@H](O[C@H]1[C@H](O)[C@H](OC([C@@H]1NC(=O)C)O)CO)C
InChIKey: MNLRQHMNZILYPY-MKFCKLDKSA-N
Synonyms: 2-acetamido-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose, n-acetyl-muramic acid, MurNAc, 2-Acetamido-3-(R)-Lactate-2-Deoxy-D-Glucopyranose, MurNAc (SNFG), N-acetylmuramic acid, SNFG:MurNAc, N-acetylmuramate, N-Acetyl-D-muramoate, n-acetyl-d-muramic acid, 2-acetamido-3-O-[(1R)-1-carboxyethyl]-2-deoxy-D-glucopyranose, C11H19NO8, SCHEMBL15504324, CHEBI:21615, SBB067724, AKOS015916519, C02713, Q27109407, (2R)-2-(((3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl)oxy)propanoic acid, (2R)-2-(((3R,4R,5S,6R)-3-Acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl)oxy)propanoicacid, (2R)-2-[(5S,3R,4R,6R)-3-(acetylamino)-2,5-dihydroxy-6-(hydroxymethyl)(2H-3,4,5 ,6-tetrahydropyran-4-yloxy)]propanoic acid, 2245794-62-9
Theoretical properties:
molecular_formula: C11H19NO8
molecular_weight: 293.27 g/mol
exact_mass: 293.11106656 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetyl-D-muramic acid is the pyranose form of N-acetylmuramic acid. It is functionally related to a 2-amino-3-O-[(R)-1-carboxyethyl]-2-deoxy-D-glucopyranose. It is a conjugate acid of a 2-acetamido-3-O-[(1R)-1-carboxylatoethyl]-2-deoxy-D-glucopyranose.
chebi: The pyranose form of <em>N</em>-acetylmuramic acid.
wikipedia: This list contains a list of EC numbers for the second group, EC 2, transferases, placed in numerical order as determined by the Nomenclature Committee of the International Union of Biochemistry and Molecular Biology. All official information is tabulated at the website of the committee. The database is developed and maintained by Andrew McDonald.
Compound: MLS000759475
SMILES: O=C1O[C@@H](CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)N)C)C[C@@H]3O[C@@](C[C@H](C[C@@H]4[C@@H](C=C1)O4)O)(O)C[C@H](O)[C@H]3C(=O)O)C
InChIKey: NCXMLFZGDNKEPB-YWDKRKKXSA-N
Synonyms: MLS000759475, SMP1_000240, SMR000466358
Theoretical properties:
molecular_formula: C33H47NO13
molecular_weight: 665.7 g/mol
exact_mass: 665.30474055 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 3
heavy_atom_count: 47
topological_polar_surface_area: 231 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic that has formula C<small><sub>33</sub></small>H<small><sub>47</sub></small>NO<small><sub>13</sub></small>, produced by several <em>Streptomyces</em> species including <em>Streptomyces natalensis</em>. It exhibits broad spectrum antifungal activity and used in eye drops, and as a food preservative, and also as a postharvest biofungicide for citrus and other fruit crops.
Compound: N,N-Diethyltryptamine
SMILES: N(CCc1c2c(cccc2)[nH]c1)(CC)CC
InChIKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
Synonyms: N,N-Diethyltryptamine, Diethyltryptamine, 61-51-8, 3-(2-Diethylaminoethyl)indole, 1H-Indole-3-ethanamine, N,N-diethyl-, 916E8V4S2V, DTXSID9052763, RefChem:822345, DTXCID7031373, diethyl(2-(1H-indol-3-yl)ethyl)amine, 102-975-9, N,N-Diethyl-2-(1H-indol-3-yl)ethanamine, INDOLE, 3-(2-(DIETHYLAMINO)ETHYL)-, CHEMBL142936, D.E.T., BRN 0153320, UNII-916E8V4S2V, DEA No. 7434, NN-Diethyltryptamine, Oprea1_105894, 5-22-10-00050 (Beilstein Handbook Reference), SCHEMBL517713, CHEBI:184081, LSSUMOWDTKZHHT-UHFFFAOYSA-N, BDBM50094676, STK368075, AKOS005444987, DB01460, 3-(2-(DIETHYLAMINO)ETHYL)INDOLE, Diethyl-[2-(1H-indol-3-yl)-ethyl]-amine, NS00098694, N,N-Diethyl-2-(1H-indol-3-yl)ethanamine #, C22726, N,N-Diethyl-2-(1H-indol-3-yl)ethan-1-amine, Q2617768
Theoretical properties:
molecular_formula: C14H20N2
molecular_weight: 216.32 g/mol
exact_mass: 216.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 169–171 °C
Descriptions:
pubchem: N,n-diethyltryptamine is a member of tryptamines.
chembl: DIETHYLTRYPTAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diethyltryptamine (DET), also known as N,N-diethyltryptamine or T-9, is a psychedelic drug of the tryptamine family closely related to dimethyltryptamine (DMT). It is taken orally, but can also be used by parenteral routes.
The drug acts as a non-selective serotonin receptor agonist, including of the serotonin 5-HT2A receptor among others. It has not been found to occur endogenously. DET is a close structural homologue of DMT and dipropyltryptamine (DPT). Other analogues of DET include 4-HO-DET (ethocin), ethocybin (4-PO-DET), and 5-MeO-DET.
DET was first synthesized in 1956 by Stephen Szára and subsequently described in material published in 1957. More systematic studies were reported later by Szára and colleagues and independently by Böszörményi and colleagues.
SMILES: N(Cc1c2c(ccc1)cccc2)(C/C=C/C#CC(C)(C)C)C
InChIKey: DOMXUEMWDBAQBQ-WEVVVXLNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tertiary amine that is <em>N</em>-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(<em>tert</em>butylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections.
chembl: TERBINAFINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O[C@H](/C=C/CCCCCCCCCCCCC)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sphing-4-enine in which the double bond is <i>trans</i>.
chembl: SPHINGOSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: TRIPHENYLMETHANE
SMILES: c1(ccccc1)C(c2ccccc2)c3ccccc3
InChIKey: AAAQKTZKLRYKHR-UHFFFAOYSA-N
Synonyms: TRIPHENYLMETHANE, 519-73-3, Tritane, Benzene, 1,1',1''-methylidynetris-, 8O4UTW9E17, NSC-4049, CHEBI:76212, RefChem:6332, 208-275-0, Benzhydrylbenzene, triphenyl methane, Methane, triphenyl-, (diphenylmethyl)benzene, 1,1',1''-methanetriyltribenzene, MFCD00004763, CCRIS 5194, NSC 4049, EINECS 208-275-0, 1,1',1''-Methylidynetris[benzene]; NSC 4049; Tritane;, UNII-8O4UTW9E17, AI3-02337, DTXSID3060164, benzhydryl-benzene, Benzhydrylbenzene #, Triphenylmethyl radical, Triphenylmethane, 99%, 1,1,1-triphenylmethane, SCHEMBL143, SCHEMBL144, TRIPHENYLMETHANE [MI], orb1705700, SCHEMBL2218563, SCHEMBL3840841, SCHEMBL3840843, SCHEMBL5249726, SCHEMBL5249727, SCHEMBL5442449, SCHEMBL10839213, SCHEMBL11069143, NSC4049, 1,1',1''-methylidynetrisbenzene, Benzene,1',1''-methylidynetris-, STR02850, MSK156715, 1,1',1''-Methylidynetris[benzene], Benzene,1,1',1''-methylidynetris-, AKOS000279949, CS-W012735, FT33910, HY-W012019, MSK156715-1000A, SY012825, NS00042337, E83000, F175400, Q424277, Q2448436, Triphenylmethane Solution in Acetonitrile, 1000ug/mL, InChI=1/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19
Theoretical properties:
molecular_formula: C19H16
molecular_weight: 244.3 g/mol
exact_mass: 244.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triphenylmethane is a triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has a role as a xenobiotic and an environmental contaminant.
chebi: A triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes.
wikipedia: Triphenylmethane or triphenyl methane (sometimes also known as Tritan), is the hydrocarbon with the formula (C6H5)3CH. This colorless solid is soluble in nonpolar organic solvents and not in water. Triphenylmethane is the basic skeleton of many synthetic dyes called triarylmethane dyes, many of them are pH indicators, and some display fluorescence. A trityl group in organic chemistry is a triphenylmethyl group Ph3C, e.g. triphenylmethyl chloride (trityl chloride) and the triphenylmethyl radical (trityl radical).
SMILES: O=C(N1CCCCC1)/C=C/C=C/c2cc3OCOc3cc2
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A <em>N</em>-acylpiperidine that is piperidine substituted by a (1<i>E</i>,3<i>E</i>)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant <em>Piper nigrum</em>.
chembl: PIPERINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: SCHEMBL15816
SMILES: n1c-2nc(nc3[nH]c(nc4[nH]c(nc-5nc1-c6c5cccc6)c7c4cccc7)c8c3cccc8)-c9c2cccc9
InChIKey: IEQIEDJGQAUEQZ-UHFFFAOYSA-N
Synonyms: SCHEMBL15816, SCHEMBL268922, SCHEMBL29356273, SCHEMBL29360952, NS00001337, NS00020410, 2,11,20,29,37,38,39,40-Octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
Theoretical properties:
molecular_formula: C32H56N8
molecular_weight: 552.8 g/mol
exact_mass: 552.46279382 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 40
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.
chembl: CIAFTALAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
Compound: Hartshorn salt
SMILES: O=C(O)O.N.N
InChIKey: PRKQVKDSMLBJBJ-UHFFFAOYSA-N
Synonyms: Hartshorn salt, MFCD00010890, diamine carbonate, ammonia;carbonic acid, SCHEMBL510, Ammonium carbonate solution, CH8N2O3, AMMONIUM CARBONATE [MI], CHEMBL2105849, SCHEMBL10894453, AMMONIUM CARBONATE [HSDB], Ammonium carbonate, AR, >=95%, Ammonium carbonate, LR, 30-33%, AKOS009159486, Ammonium carbonate, p.a., special, 30%, Ammonium carbonate, tested according to NF, Ammonium carbonate, Vetec(TM) reagent grade, Ammonium carbonate, trace metals grade 99.99%, Ammonium carbonate, 99.999% trace metals basis, Ammonium carbonate, p.a., ACS reagent, 30.0%, F094746, Q204873, USP Solution Ammonium Carbonate TS Conforms to USP, Ammonium carbonate, ACS reagent, >=30.0% NH3 basis, Ammonium carbonate, SAJ first grade, >=20.0% NH3 basis, Ammonium carbonate, SAJ special grade, >=30.0% NH3 basis, Ammonium carbonate, puriss., meets analytical specification of NF, Ph.??Franc., FCC
Theoretical properties:
molecular_formula: CH8N2O3
molecular_weight: 96.09 g/mol
exact_mass: 96.05349212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 59.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 3
Physical properties:
Descriptions:
chebi: An ammonium salt that is the diammonium salt of carbonic acid.
chembl: AMMONIUM CARBONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ammonium carbonate is a chemical compound with the chemical formula [NH4]2CO3. It is an ammonium salt of carbonic acid. It is composed of ammonium cations [NH4]+ and carbonate anions CO2−3. Since ammonium carbonate readily degrades to gaseous ammonia and carbon dioxide upon heating, it is used as a leavening agent and also as smelling salt. It is also known as baker's ammonia and is a predecessor to the more modern leavening agents baking soda and baking powder. It is a component of what was formerly known as sal volatile and salt of hartshorn, and produces a pungent smell when baked. It comes in the form of a white powder or block, with a molar mass of 96.09 g/mol and a density of 1.50 g/cm3. It is a strong electrolyte.
SMILES: O=C(OC1[C@H](C(=O)OC)C2N(C)C(C1)CC2)/C=C/c3ccccc3
InChIKey: MQIXMJWNEKUAOZ-GKMMPQBVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Major species at pF 7.3.
Compound: benzoylecgonine
SMILES: O=C(O[C@@H]1[C@H](C(=O)O)[C@@H]2N(C)[C@H](C1)CC2)c3ccccc3
InChIKey: GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Synonyms: benzoylecgonine, Ecgonine benzoate, 519-09-5, (-)-Benzoylecgonine, o-Benzoyl-(-)-ecgonine, benzoyl ecgonine, DTXSID7046758, CHEBI:41001, 5353I8I6YS, (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, DTXCID5026758, (1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid, (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid, (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid, (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid, (1R,2R,3S,5S)-8-methyl-3-((phenylcarbonyl)oxy)-8-azabicyclo(3.2.1)octane-2-carboxylic acid, RefChem:5592, (2R,3S)-3-(benzoyloxy)-8-methyl-8-azabicyclo(3.2.1)octane-2-carboxylic acid, (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azoniabicyclo(3.2.1)octane-2-carboxylate, 208-263-5, O-Benzoylecgonine, Benzoylecgonine hydrate, CAS-519-09-5, Benzoyl Ecgonine (100?g/ml in Methanol), Benzoyl Ecgonine (1.0 mg/mL in Methanol), Theracys, UNII-5353I8I6YS, Cocaine metabolite, NCGC00168248-01, NCGC00168248-02, EINECS 208-263-5, Benzoylecgonine (BECG), Epitope ID:158630, BENZOYLECGONINE [MI], SCHEMBL116803, CHEMBL1231248, Ecgonine, benzoate (6CI,7CI), 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)-, ECGONINE BENZOATE [WHO-DD], Benzoylecgonine, 1mg/ml in Methanol, Tox21_112607, Tox21_112853, AKOS030254449, Benzoylecgonine 0.1 mg/ml in Methanol, Benzoylecgonine 1.0 mg/ml in Methanol, DB01515, NS00108407, Q2499888, 1alphaH,5alphaH-Tropane-2beta-carboxylic acid, 3beta-hydroxy-, benzoate (ester) (8CI), 3-beta-hydroxy-1-alpha-H,-5-alpha-H-tropane-2-beta-carboxylic acid benzoate, 3.BETA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANE-2.BETA.-CARBOXYLIC ACID BENZOATE, 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, (1R,2R,3S,5S)- (9CI)
Theoretical properties:
molecular_formula: C16H19NO4
molecular_weight: 289.33 g/mol
exact_mass: 289.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ecgonine benzoate is a benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has a role as an epitope, a plant metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a benzoate ester and a tropane alkaloid. It is functionally related to an ecgonine.
chebi: A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases.
chembl: THERACYS is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzoylecgonine is the main metabolite of cocaine, formed by the liver and excreted in the urine. It is the compound tested for in most cocaine urine drug screens and in wastewater screenings for cocaine use.
Compound: 146849-92-5
SMILES: O(c1c(OC)cc(CC(N)C)cc1OC)CC
InChIKey: AHLXCGRWNKUNTQ-UHFFFAOYSA-N
Synonyms: 146849-92-5, RefChem:1070584, 4-Ethoxy-3,5-dimethoxy-alpha-methylbenzeneethanamine, 1-(4-ethoxy-3,5-dimethoxyphenyl)propan-2-amine, 3C-E, 3,5-dimethoxy-4-ethoxyamphetamine, CHEMBL128038, SCHEMBL5308245, DTXSID40658382, DB-362857, NS00067995, Q4636226, 4-ETHOXY-3,5-DIMETHOXY-.ALPHA.-METHYLBENZENEETHANAMINE, BENZENEETHANAMINE, 4-ETHOXY-3,5-DIMETHOXY-.ALPHA.-METHYL-
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 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: 53.7 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: 3C-E, also known as 4-ethoxy-3,5-dimethoxyamphetamine or as α-methylescaline (3C-escaline), is a psychedelic drug of the phenethylamine, amphetamine, and 3C families related to 3,4,5-trimethoxyamphetamine (TMA). It is the amphetamine (3C) analogue of escaline.