JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,2,4-BUTANETRIOL
SMILES: OC(CO)CCO
InChIKey: ARXKVVRQIIOZGF-UHFFFAOYSA-N
Synonyms: 1,2,4-BUTANETRIOL, 3068-00-6, 2-Deoxyerythritol, 1,2,4-Trihydroxybutane, 1,3,4-Butanetriol, Triol 124, 1,2,4-Butantriol, DTXSID8044416, NK798C370H, NSC-60197, DTXCID6024416, CHEBI:88063, RefChem:71515, 221-323-5, Butane-1,2,4-Triol, (+/-)-1,2,4-Butanetriol, MFCD00002929, 1,2,4-Butantriol [German], Butane-1,2,4-Triol, 1,2,4-Trihydroxybutane,, EINECS 221-323-5, NSC 60197, BRN 1733456, UNII-NK798C370H, 1,4-Butanetriol, Butane-1,4-Triol, 1,4-Trihydroxybutane, 2,4-Trihydroxybutane, 1.2.4-Butanetriol, 1,2,4-butane triol, GlyTouCan:G47816ZB, Glycopyrrolate Impurity 37, ( inverted exclamation markA)-1,2,4-Butanetriol, SCHEMBL29798, HOCH2CH(OH)CH2CH2OH, 2-01-00-00596 (Beilstein Handbook Reference), SCHEMBL908146, orb3023280, SCHEMBL1231853, SCHEMBL3674773, SCHEMBL4359372, SCHEMBL5053913, SCHEMBL6286333, SCHEMBL7720847, SCHEMBL7804028, SCHEMBL8382989, CHEMBL1356759, SCHEMBL10433836, SCHEMBL28108018, (+/-)-butane-1,2,4-triol, G47816ZB, NSC60197, Tox21_303969, AC2226, MSK002152, AKOS000120020, FB37352, NCGC00166053-01, NCGC00166117-01, NCGC00166126-01, NCGC00356954-01, AS-12262, SY003295, CAS-3068-00-6, DB-018072, DB-068322, B0687, CS-0008443, NS00028954, EN300-20062, (+/-)-1,2,4-Butanetriol, analytical standard, Q4187980, ( inverted exclamation markA)-1,2,4-Butanetriol (BT), (+/-)-1,2,4-Butanetriol, technical, >=90% (GC), (R)-(+)-1,2,4-BUTANETRIOL;(R)-Butane-1,2,4-triol, A637710B-C321-4E3F-A354-64FC18733531
Theoretical properties:
molecular_formula: C4H10O3
molecular_weight: 106.12 g/mol
exact_mass: 106.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a butane.
chebi: A triol that is butane carrying three hydroxy substituents at position 1, 2 and 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2,4-Butanetriol is an organic compound with the formula HOCH2CH(OH)CH2CH2OH. It is an colorless, odorless, hygroscopic, oily liquid. Containing three alcohol groups, it is classified as a polyol, similar to glycerol and erythritol. It is chiral.
Compound: 6659-60-5
SMILES: O=[N+](OC(CO[N+](=O)[O-])CCO[N+](=O)[O-])[O-]
InChIKey: RDLIBIDNLZPAQD-UHFFFAOYSA-N
Synonyms: 6659-60-5, 1,2,4-Butanetriol, trinitrate, 1,2,4-Butanetriol, 1,2,4-trinitrate, Butane-1,2,4-triyl nitrate, EINECS 229-697-1, DTXSID90863924, RefChem:71516, DTXCID10812494, RDLIBIDNLZPAQD-UHFFFAOYSA-N, 1,2,4-Butanetriol trinitrate, BTTN, Butane-1,2,4-triyl trinitrate, 1,4-dinitrooxybutan-2-yl nitrate, ZV2U79W7V4, UNII-ZV2U79W7V4, 1,2,4-Butanetriol trinitrate [Forbidden], 1,2,4-BUTANETRIOLTRINITRATE, 1,2,4-Butanetriol,1,2,4-trinitrate, SCHEMBL961470, 1,2,4-BUTANETRIYL NITRATE, NS00045967, Q3362555
Theoretical properties:
molecular_formula: C4H7N3O9
molecular_weight: 241.11 g/mol
exact_mass: 241.01822881 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 16
topological_polar_surface_area: 165 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,2,4-Butanetriol trinitrate (BTTN), also called butanetriol trinitrate, is an important military propellant. It is a colorless to brown explosive liquid.
BTTN is used as a propellant in virtually all single-stage missiles used by the United States, including the Hellfire. It is less volatile, less sensitive to shock, and more thermally stable than nitroglycerine, for which it is a promising replacement.
BTTN as a propellant is often used in a mixture with nitroglycerin. The mixture can be made by co-nitration of butanetriol and glycerol. BTTN is also used as a plasticizer in some nitrocellulose-based propellants.
BTTN is manufactured by nitration of 1,2,4-butanetriol. Biotechnological manufacture of butanetriol is under intensive research.
Compound: Phytane
SMILES: C(CCCC(CCCC(C)C)C)(CCCC(CC)C)C
InChIKey: GGYKPYDKXLHNTI-UHFFFAOYSA-N
Synonyms: Phytane, 638-36-8, 2,6,10,14-TETRAMETHYLHEXADECANE, 27UZX1Q8TR, CHEBI:48937, DTXSID70862339, RefChem:174093, DTXCID70811120, 211-332-2, Phytan, 2,6,10,14-tetramethyl-hexadecane, Hexadecane, 2,6,10,14-tetramethyl-, Phytane 10 microg/mL in Isooctane, Hexadecane, 2,6,10,14-tetramethyl-; Phytane (6CI); 2,6,10,14-Tetramethylhexadecane; Phytan; Tetrahydroneophytadiene, EINECS 211-332-2, Hexadecane,2,6,10,14-tetramethyl-, UNII-27UZX1Q8TR, Phytane, analytical standard, TETRAHYDRONEOPHYTADIENE, SCHEMBL100561, SCHEMBL149808, SCHEMBL10499649, SCHEMBL10828890, HSDB 8346, MFCD00060946, HY-W716889, LMPR0104010019, AS-87669, DB-244748, NS00042109, G77747, Q171701
Theoretical properties:
molecular_formula: C20H42
molecular_weight: 282.5 g/mol
exact_mass: 282.328651340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 13
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, colorless liquid
color: Clear, colorless liquid
boiling_point: BP: 69-71 °C at 0.001 mm Hg
density: 282.55
Descriptions:
pubchem: Phytane is a diterpene.
wikipedia: Phytane is the isoprenoid alkane formed when phytol, a chemical substituent of chlorophyll, loses its hydroxyl group. When phytol loses one carbon atom, it yields pristane. Other sources of phytane and pristane have also been proposed than phytol.
Pristane and phytane are common constituents in petroleum and have been used as proxies for depositional redox conditions, as well as for correlating oil and its source rock (i.e. elucidating where oil formed). In environmental studies, pristane and phytane are target compounds for investigating oil spills.
SMILES: C1(=C(CCCC1(C)C)C)\C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
InChIKey: HRQKOYFGHJYEFS-CSMOIXKNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cyclic carotene obtained by the cyclisation of lycopene.
Compound: (+)-Mesembrine
SMILES: O=C1C[C@H]2N(CC[C@@]2(c3cc(OC)c(OC)cc3)CC1)C
InChIKey: DAHIQPJTGIHDGO-IAGOWNOFSA-N
Synonyms: (+)-Mesembrine, 468-53-1, (3ar,7ar)-3a-(3,4-dimethoxyphenyl)-1-methyloctahydro-6h-indol-6-one, (3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one, Mesembrine, (+)-, UNII-P5X28MLQ1Z, 4a,9a-Mesembrine, (+)-MESEMBRANONE, SCHEMBL225653, orb1983401, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-,(3aR-cis)-, SCHEMBL30392165, BDBM727984, DTXSID301152968, GLXC-23519, MESEMBRINE (+)-FORM [MI], (3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-octahydro-1H-indol-6-one, FM25112, US20250091992, Compound 45, HY-121162, CS-0079573, Q2580349, (3AR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methylhexahydro-1H-indol-6(2H)-one, (3aS-cis)-3a-(3,4-Dimethoxyphenyl)octahydro-1-m ethyl-6H-indol-6-one, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aR,7aR)-, rel-(3aR,7aR)-3a-(3,4-Dimethoxyphenyl)octahydro-1-methyl-6H-indol-6-one, 6H-INDOL-6-ONE, 3A-(3,4-DIMETHOXYPHENYL)OCTAHYDRO-1-METHYL-, (3AR-CIS)-
Theoretical properties:
molecular_formula: C17H23NO3
molecular_weight: 289.4 g/mol
exact_mass: 289.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Mesembrine is an alkaloid found within Sceletium tortuosum, commonly known as kanna. This compound is noted for its psychoactive properties, particularly as a serotonin reuptake inhibitor, which contributes to its potential use in treating mood disorders and anxiety. Mesembrine has garnered interest in both traditional medicine and modern pharmacology, where it is explored for its effects on enhancing mood and cognitive function. 
Kanna itself has a long history of use by indigenous peoples in Southern Africa, who utilized it for its mood-enhancing and stress-relieving effects, often consuming it in various forms such as teas or chews.
Mesembrine has also been identified in Mesembryanthemum cordifolium, Delosperma echinatum, and Oscularia deltoides.
SMILES: O=C(O)/C(=C\C)/C
InChIKey: UIERETOOQGIECD-ARJAWSKDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The (<i>Z</i>)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae.
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](O)CCCCCC
InChIKey: WBHHMMIMDMUBKC-QJWNTBNXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A (9<i>Z</i>)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has <i>R</i>-configuration..
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)[C@@](N)([C@@H](O)[C@H](O)C/C=C/CCCCCCC(=O)CCCCCC)CO
InChIKey: ZZIKIHCNFWXKDY-GNTQXERDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity.
chembl: MYRIOCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)C(N)(C(O)C(O)C/C=C/CCCCCCC(=O)CCCCCC)CO
InChIKey: ZZIKIHCNFWXKDY-FMIVXFBMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity.
Compound: Pinobanksin
SMILES: O=C1c2c(O[C@@H]([C@H]1O)c3ccccc3)cc(O)cc2O
InChIKey: SUYJZKRQHBQNCA-LSDHHAIUSA-N
Synonyms: Pinobanksin, 548-82-3, 3,5,7-Trihydroxyflavanone, (2R,3R)-pinobanksin, BK3ABR33DT, (2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one, 2,3-Dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one, (2R,3R)-3,5,7-Trihydroxy-2-phenyl-chroman-4-one, CHEBI:28103, DTXSID10203287, RefChem:929305, 3,5,7-trihydroxy-flavanone, DTXCID10125778, Pinobaksin, MFCD07784478, (2r,3r)-3,5,7-trihydroxy-2-phenyl-2,3-dihydro-4h-chromen-4-one, CHEMBL608410, (2R,3R)-2,3-dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-phenyl-,(2R,3R)-, (2R,3R)-2,3-Dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one; (2R-trans)-2,3-Dihydro-3,5,7-trihydroxy-2-phenyl-4H-1-benzopyran-4-one; 3,5,7-Trihydroxyflavanone; (2R,3R)-Pinobanksin; 3,5,7-Trihydroxyflavanone; Dihydrogalangin, 3,5,7-Trihydroxyflavanone; Dihydrogalangin, (2R,3R)-3,5,7-Trihydroxyflavanone, UNII-BK3ABR33DT, GlyTouCan:G86754PD, (2R,3R)-3,5,7-Trihydroxy-2-phenylchroman-4-one, MEGxp0_001314, orb2813875, SCHEMBL1045054, ACon1_000534, Pinobanksin, >=95% (HPLC), G86754PD, HY-N3062, BDBM50304071, (2R,3R)-3,5,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, AKOS032948403, NCGC00168987-01, DA-76895, PS-12128, CS-0023135, C09826, E87105, Q953294, (2R,3R)-3,5,7-Trihydroxy-2-phenyl-chroman-4-one;, BRD-K52291974-001-01-7, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-phenyl-, (2R,3R)-3,5,7-Trihydroxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-3,5,7-TRIHYDROXY-2-PHENYL-, (2R,3R)-
Theoretical properties:
molecular_formula: C15H12O5
molecular_weight: 272.25 g/mol
exact_mass: 272.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pinobanksin is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7. It has a role as an antioxidant, a metabolite and an antimutagen. It is a secondary alpha-hydroxy ketone and a trihydroxyflavanone.
chebi: A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3, 5 and 7.
chembl: PINOBAKSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pinobanksin is an antioxidant bioflavonoid (specifically a flavanonol, a category of flavonol) that inhibits peroxidation of low density lipoprotein and it has electron donor properties reducing alpha-tocopherol radicals. It is present in sunflower honey.
Pinobanksin is biosynthesized from pinocembrin.
SMILES: O[C@@H]1CC(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C)C(C1)(C)C)C
InChIKey: DMASLKHVQRHNES-FKKUPVFPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges.
Compound: Mitraphylline
SMILES: O=C1Nc2ccccc2[C@]13[C@H]4N(C[C@@H]5[C@@H](OC=C([C@H]5C4)C(=O)OC)C)CC3
InChIKey: JMIAZDVHNCCPDM-DAFCLMLCSA-N
Synonyms: Mitraphylline, 509-80-8, Mitraphilline, 1H9SRL2456, DTXSID50198926, Methyl (19alpha)-19-methyl-2-oxoformosanan-16-carboxylate, RefChem:42631, DTXCID10121417, 208-106-0, Mitraphyllin, Methyl 19alpha-methyl-2-oxoformosanan-16-carboxylate, Ajmalicine oxindole B, methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, Rubradinin, Methyl (1'S,3R,4a'S,5a'S,10a'R)-1'-methyl-2-oxo-4a',5',5a',7',8',10a'-hexahydro-1'H,10'H-spiro[indoline-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, Rubradinine, MLS000728610, UNII-1H9SRL2456, EINECS 208-106-0, Ajmalcinine oxindole B, Mitraphylline (Standard), CHEBI:6957, orb1297280, orb3140371, CHEMBL2135897, SCHEMBL29525588, HY-N6946R, Formosanan-16-carboxylic acid, 19-methyl-2-oxo-, methyl ester, (19.alpha.)-, HMS2267P09, HY-N6946, Mitraphyllin - exact weight protocol, CCG-36401, NSC717700, AKOS040760558, EBC-615442, FM65481, NSC-717700, DA-55509, methyl (1'S,3R,4'aS,5'aS,10'aR)-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate, MS-25901, SMR000470795, CS-0081397, NS00032179, C09227, E87144, AL-651/20569001, Q10859059, MITRAPHYLLINE (CONSTITUENT OF CAT'S CLAW) [DSC], SPIRO(3H-INDOLE-3,6'(4'AH)-(1H)PYRANO(3,4-F)INDOLIZINE)-4'-CARBOXYLIC ACID, 1,2,5',5'A,7',8',10',10'A-OCTAHYDRO-1'-METHYL-2-OXO-, METHYL ESTER, (1'S,3R,4'AS,5'AS,10'AR)-
Theoretical properties:
molecular_formula: C21H24N2O4
molecular_weight: 368.4 g/mol
exact_mass: 368.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 67.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mitraphylline is a member of indolizines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mitraphylline, an oxindole derivative, is an active alkaloid in the leaves of the tree Mitragyna speciosa, commonly known as kratom. As a non-narcotic constituent, it also occurs in the bark of Uncaria tomentosa (cat's claw) along with isomeric alkaloids.
SMILES: O=C(O)CCC/C=C/CC(O)/C=C/C1OC1C/C=C/CCCCC
InChIKey: SGTUOBURCVMACZ-LMIMMGIZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hepoxilin anion that is the conjugate base of hepoxilin A<small><sub>3</sub></small>, arising from deprotonation of the carboxylic acid group; major species at pH 7.3.
SMILES: O=C(O)/C(=C/C)/C
InChIKey: UIERETOOQGIECD-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 2-methylbut-2-enoic acid having its double bond in <i>trans</i>-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,5-HEXANEDIONE
SMILES: O=C(CCC(=O)C)C
InChIKey: OJVAMHKKJGICOG-UHFFFAOYSA-N
Synonyms: 2,5-HEXANEDIONE, Hexane-2,5-dione, Acetonylacetone, 110-13-4, 1,2-Diacetylethane, 2,5-Diketohexane, Diacetonyl, 2,5-Hexadione, Acetonyl acetone, 2,5-Dioxohexane, alpha,beta-Diacetylethane, NSC 7621, hexanedione, 2,5-, NSC-7621, DTXSID8030138, C0Z8884J3P, DTXCID6010138, CHEBI:85014, acetone, acetonyl, alpha, beta-diacetylethane, RefChem:83014, 203-738-3, Acetone, acetonyl-, 2,5-Hexandione, .alpha.,.beta.-Diacetylethane, MFCD00008792, CH3COCH2CH2COCH3, MLS001065580, SMR000568468, CCRIS 2919, EINECS 203-738-3, acetonylaceton, BRN 0506525, UNII-C0Z8884J3P, AI3-02399, hexan-2, 2,5-hexacanedione, hexan-2,5-dione, hexan-2,5-dion, ACAN, 2,5-hexane-di-one, Hexanedione-(2,5), 2,5-Hexanedione, 97%, cid_8035, ACETONYLACETONE [MI], SCHEMBL10001, 4-01-00-03688 (Beilstein Handbook Reference), 2,5-Hexanedione, >=98%, orb3023258, SCHEMBL6280652, SCHEMBL8910459, WLN: 1V2V1, CHEMBL1564795, SCHEMBL10731011, BDBM73981, NSC7621, CS-D1203, MSK15568, XDA13507, Tox21_200618, BBL027731, LMFA12000081, SBB040811, STL194267, 2,5-Hexanedione, analytical standard, AKOS000119007, MSK15568-100A, GS-3782, NCGC00091466-01, NCGC00091466-02, NCGC00258172-01, CAS-110-13-4, DB-029411, H0101, NS00011933, ST50214379, EN300-19144, 2,5-Hexanedione, puriss. p.a., >=99.0%, D71099, 2,5-Hexanedione, Vetec(TM) reagent grade, 98%, F494125, Q209264, 2,5-Hexanedione Solution in Acetonitrile, 100ug/mL, F0001-0216, InChI=1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C6H10O2
molecular_weight: 114.14 g/mol
exact_mass: 114.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 376 °F at 760 mmHg (NTP, 1992)
melting_point: 22.1 °F (NTP, 1992)
density: 0.9737 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: greater than or equal to 100 mg/mL at 72 °F (NTP, 1992)
flash_point: 174 °F (NTP, 1992)
vapor_pressure: 0.43 mmHg at 68 °F ; 1.6 mmHg at 77 °F (NTP, 1992)
Descriptions:
pubchem: 2,5-Hexanedione can cause male reproductive toxicity according to an independent committee of scientific and health experts.
chebi: A diketone that is hexane substituted by oxo groups at positions 2 and 5. It is a toxic metabolite of hexane and of 2-hexanone
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,5-Hexanedione (Acetonylacetone) is an aliphatic diketone.  It is a colorless liquid. In humans, it is a toxic metabolite of hexane and of 2-hexanone.
Compound: CYCLOOCTANE
SMILES: C1CCCCCCC1
InChIKey: WJTCGQSWYFHTAC-UHFFFAOYSA-N
Synonyms: CYCLOOCTANE, 292-64-8, KKZ3KBS654, 1,2-CYCLOOCTANE, NSC-72426, DTXSID9075377, RefChem:580897, DTXCID4037952, 206-031-8, Octamethylene, Cyclooctan, MFCD00004162, UNII-KKZ3KBS654, EINECS 206-031-8, NSC 72426, Cyclooctane, >=99%, AI3-26694, Cambridge id 6337558, Cambridge id 6511221, Cambridge id 6544558, SCHEMBL3493, SCHEMBL31262, SCHEMBL64999, SCHEMBL93121, SCHEMBL105736, SCHEMBL129978, SCHEMBL131111, SCHEMBL452390, CHEMBL452651, SCHEMBL1673036, SCHEMBL2233490, SCHEMBL7065100, SCHEMBL9866494, Cyclooctane, analytical standard, SCHEMBL23908691, SCHEMBL23908695, SCHEMBL23908715, CHEBI:229287, NSC72426, AKOS015916198, Cyclooctane, purum, >=99.0% (GC), LS-13495, DB-047557, NS00021995, D89258, Q86495, InChI=1/C8H16/c1-2-4-6-8-7-5-3-1/h1-8H, 39366-06-8
Theoretical properties:
molecular_formula: C8H16
molecular_weight: 112.21 g/mol
exact_mass: 112.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclooctane is a cycloalkane.
chembl: CYCLOOCTANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclooctane is a cycloalkane with the molecular formula (CH2)8. It is a simple colourless hydrocarbon, but it is often a reference compound for saturated eight-membered ring compounds in general.
Cyclooctane has a camphoraceous odor.
Compound: 8-AMINOQUINOLINE
SMILES: n1c2c(N)cccc2ccc1
InChIKey: WREVVZMUNPAPOV-UHFFFAOYSA-N
Synonyms: 8-AMINOQUINOLINE, 578-66-5, 8-Quinolinamine, 8-Quinolylamine, Quinoline, 8-amino-, U34EAV21TG, WR 6920, NSC-7933, DTXSID4060369, NC-066, WR-6920, RefChem:547592, DTXCID8042262, WR006026, WR-006026, 209-427-9, N,N-diethyl-N'-(6-methoxy-4-methyl-8-quinolinyl)-1,6-hexanediamine, quinolin-8-amine, MFCD00006809, 8-Aminoquinoline, 98%, AS-232, 8-quinolinylamine, quinolin-8-ylamine, CCRIS 1683, NSC 7933, EINECS 209-427-9, NC 066, UNII-U34EAV21TG, BRN 0114474, 8-amino quinoline, 8-amino-quinoline, quinolin-8-yl-amine, AMINOQUINOLINE, 8-, 5-22-10-00316 (Beilstein Handbook Reference), cid_11359, AMINOQUINOLINE [VANDF], BIDD:GT0148, CHEMBL99932, SCHEMBL159694, SCHEMBL2010246, SCHEMBL8391499, SCHEMBL27947234, SCHEMBL28596468, SCHEMBL29735354, BDBM32144, WREVVZMUNPAPOV-UHFFFAOYSA-, 8-AMINOQUINOLINE [VANDF], NSC7933, ALBB-023501, SBB004126, STK344576, AKOS000108492, CS-W007317, EBC-612884, FA03339, HY-W007317, PS-5383, SB40763, SDCCGMLS-0065843.P001, NCGC00184185-01, NCGC00184185-02, AC-10209, BP-13199, SY012863, DB-012217, ST4082204, A0419, NS00033804, EN300-10405, MLS-0065843.0001, AB00375631-02, US9394254, 18, AC-907/25014399, F092958, Q4644259, F2190-0534, InChI=1/C9H8N2/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H,10H2, Q8A
Theoretical properties:
molecular_formula: C9H8N2
molecular_weight: 144.17 g/mol
exact_mass: 144.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00055 [mmHg]
Descriptions:
chembl: 8-AMINOQUINOLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 8-Aminoquinoline is the 8-amino derivative of quinoline. Often abbreviated AQ, it is a pale yellow solid.   It is structurally analogous to 8-hydroxyquinoline.