JAZL/ChemGist-CHON huggingface dataset:
Compound: trans-Perinone
SMILES: O=c1n2c(nc3c2cccc3)c4ccc5c6c4c1ccc6c7nc8ccccc8n7c5=O
InChIKey: DGBWPZSGHAXYGK-UHFFFAOYSA-N
Synonyms: trans-Perinone, Bordeaux RRN, bisbenzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione, Vat Scarlet 2Zh, C.I. Vat Orange 7, Brilliant Orange GR, Hostaperm Orange GR, Vat Brilliant Orange, Mikethrene Orange GR, Ostanthren Orange GR, Pv Fast Orange GRL, Ostanthrene Orange GR, Paradone Brilliant Orange GR, Hostaperm Vat Orange GR, Symuler Fast Orange GRD, Tinon Brilliant Orange GR, Threne Brilliant Orange GR, IndoFast Orange OV 5983, Cibanone Brilliant Orange GR, Hostavat Brilliant Orange GR, Mikethren Brilliant Orange GR, Fenanthren Brilliant Orange GR, Indanthren Brilliant Orange GR, CCRIS 4703, Indanthrene Brilliant Orange GR, Palanthrene Brilliant Orange GR, Sanyo Permanent Orange D 213, Sanyo Permanent Orange D 616, Solanthrene Brilliant Orange JR, Indanthrene Brilliant Orange GRP, Paradone Brilliant Orange GR new, C.I. 71105, EINECS 224-597-4, BRN 0061891, DTXSID8025913, 4-26-00-02613 (Beilstein Handbook Reference), Bisbenzimidazo(2,1-b:2',1'-i)benzo(lmn)(3,8)phenanthroline-8,17-dione, PERINONE ORANGE, VAT SCARLET 2ZHD, RefChem:572522, LIONOGEN ORANGE GR, DTXCID805913, PIGMENT BRILLIANT ORANGE ANTHRAQUINONE, ANTHRAGEN BRILLIANT ORANGE GR LAKE 29-3002, ANTHRAGEN BRILLIANT ORANGE GR TONER 29-3001, HELIO BRILLIANT ORANGE GR PRESSCAKE 29-3003, HELIO BRILLIANT ORANGE GRA SUPRA PASTE 29-3016, 224-597-4, 4424-06-0, Vat Orange 7, Benzo[lmn]benzo[4,5]imidazo[2,1-b]benzo[4,5]imidazo[2,1-i][3,8]phenanthroline-8,17-dione, MFCD00071829, 3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione, PERINONE, C26H12N4O2, CI Pigment Orange 43, CI VAT ORANGE 7, NJN999RX4C, SCHEMBL342318, SCHEMBL29356465, SCHEMBL30606644, DGBWPZSGHAXYGK-UHFFFAOYSA-N, MSK164402, STK700007, AKOS000593049, CS-0142839, NS00013527, P2124, ST50223836, D92190, Q2070998, Bis[1,3]benzimidazo[2,1-b:2',1'-i]benzo[lmn][3,8]phenanthroline-8,17-dione
Theoretical properties:
molecular_formula: C26H12N4O2
molecular_weight: 412.4 g/mol
exact_mass: 412.09602564 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 32
topological_polar_surface_area: 69.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: less than 0.1 mg/mL at 63 °F (NTP, 1992)
Descriptions:
wikipedia: Perinone is a class of organic compounds.  The parent compound has two isomers, each of which are useful pigments.
It is prepared from naphthalenetetracarboxylic dianhydride by condensation with o-phenylenediamine. The two Isomers of perinone are useful pigments.  The trans isomer is called Pigment Orange 43 ("PO43", CID 78141 from PubChem) and the cis isomer is called Pigment Red 194 ("PR194", CID 77892 from PubChem).   Like some structurally related compounds perinone is also an organic semiconductor.
Compound: 3-Methylphenethylamine
SMILES: NCCc1cc(ccc1)C
InChIKey: GUERDLPJJJMIEU-UHFFFAOYSA-N
Synonyms: 3-Methylphenethylamine, 2-(3-methylphenyl)ethan-1-amine, RefChem:455797, 663-484-8, 55755-17-4, 2-(m-Tolyl)ethanamine, 2-m-tolyl-ethylamine, 2-(3-methylphenyl)ethanamine, 2-m-tolylethanamine, Benzeneethanamine, 3-methyl-, 3-Methylbenzeneethanamine, MFCD01310828, 3-Methyl-benzeneethanamine, 2-(3-methylphenyl)ethylamine, (2-(3-Methylphenyl)ethyl)amine, 46YT56V48J, UNII-46YT56V48J, CHEMBL448576, 2-(m-tolyl)ethan-1-amine, 2-(m-tolyl)ethylamine, 3,4-methyl-phenethylamine, Oprea1_007343, Oprea1_389855, N-(2-m-tolyl-ethyl)-amine, 3-Methylphenethylamine, 97%, SCHEMBL387514, SCHEMBL577175, 2-(3-methylphenyl) ethylamine, orb3026175, SCHEMBL6562540, SCHEMBL10786276, SCHEMBL27392270, SCHEMBL27844510, GUERDLPJJJMIEU-UHFFFAOYSA-N, FAA47040, MSK15386, BDBM50262758, SBB010062, AKOS000138588, EBC-605407, FT42255, SB37658, NCGC00336777-01, AS-38516, DB-072046, ST50532782, EN300-61598, AB01330590-02, F018850, Q18349099, Z241056516
Theoretical properties:
molecular_formula: C9H13N
molecular_weight: 135.21 g/mol
exact_mass: 135.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26 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-Methylphenethylamine (3MPEA) is an organic compound with the chemical formula of C9H13N.  3MPEA is a human trace amine associated receptor 1 (TAAR1) agonist, a property which it shares with its monomethylated phenethylamine isomers, such as amphetamine (α-methylphenethylamine), β-methylphenethylamine, and N-methylphenethylamine (a trace amine).
Very little data, even on toxicity, is available about its effects on humans other than that it is corrosive and activates the human TAAR1 receptor.
Compound: Ochnaflavone
SMILES: O=c1c2c(oc(c1)-c3cc(Oc4ccc(-c5oc6c(c(O)cc(c6)O)c(c5)=O)cc4)c(O)cc3)cc(O)cc2O
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N
Synonyms: Ochnaflavone, 50276-96-5, 2-[4-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxychromen-4-one, 5B97Q9UZ5T, DTXSID70198281, 4H-1-Benzopyran-4-one, 2-(4-(5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-, 2-(4-(5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxychromen-4-one, 4H-1-Benzopyran-4-one, 2-[4-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy]phenyl]-5,7-dihydroxy-, RefChem:167448, DTXCID00120772, 4H-1-Benzopyran-4-one, 2-04-05-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy)phenyl)-5,7-dihydroxy-, ochanaflavone, Ochnaflavone7-O-beta-D-gluco-pyranoside, UNII-5B97Q9UZ5T, orb1681230, SCHEMBL13829452, CHEBI:194126, ACA27696, AKOS016010710, Q17099497, 2-(4-(5-(5,7-BIS(OXIDANYL)-4-OXIDANYLIDENE-CHROMEN-2-YL)-2-OXIDANYL-PHENOXY)PHENYL)-5,7-BIS(OXIDANYL)CHROMEN-4-ONE, 2-{4-[5-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenoxy]phenyl}-5,7-dihydroxy-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C30H18O10
molecular_weight: 538.5 g/mol
exact_mass: 538.08999677 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 40
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ochnaflavone is a biflavonoid with an ether linkage between the B-rings of the apigenin and luteolin subunits. It has been isolated from several members of the Ochnaceae plant family. It has a role as an antibacterial agent, a leukotriene antagonist, an EC 3.1.1.4 (phospholipase A2) inhibitor, an antiatherogenic agent, an anti-inflammatory agent and a plant metabolite. It is a hydroxyflavone, an aromatic ether and a biflavonoid. It is functionally related to a luteolin and an apigenin.
chebi: A biflavonoid with an ether linkage between the B-rings of the apigenin and luteolin subunits. It has been isolated from several members of the Ochnaceae plant family.
chembl: OCHNAFLAVONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ochnaflavone, a secondary plant secondary metabolite of the Biflavonoid family, has been widely investigated in past decades due to its unique ability to mediate biological activities, such as inhibition of phospholipase A2 and lymphocyte proliferation. It was first isolated from Ochna squarrosa Linn, a member of Ochnaceae family, in 1973.
Compound: epidolichodial
SMILES: O=CC(=C)C1C(C=O)C(C)CC1
InChIKey: BORBLDJNKYHVJP-UHFFFAOYSA-N
Synonyms: epidolichodial, SCHEMBL1301969, BORBLDJNKYHVJP-UHFFFAOYSA-N, 2-(1-Formylvinyl)-5-methylcyclopentanecarbaldehyde #, 2-formyl-3-methyl-alpha-methylidenecyclopentaneacetaldehyde
Theoretical properties:
molecular_formula: C10H14O2
molecular_weight: 166.22 g/mol
exact_mass: 166.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 3-oxo-prop-1-en-2yl group at position 5. It has been found to occur in pheromones of insects such as aphids.
Compound: N-Ethylmethylamine
SMILES: N(CC)C
InChIKey: LIWAQLJGPBVORC-UHFFFAOYSA-N
Synonyms: N-Ethylmethylamine, 624-78-2, N-Methylethylamine, Methylethylamine, Ethanamine, N-methyl-, N-METHYLETHANAMINE, Ethyl(methyl)amine, Ethylmethylamine, N-Ethyl-N-methylamine, N-Methyl-N-ethylamine, Ethylamine, N-methyl-, Methylaminoethane, AE3IIW7JBO, EINECS 210-862-1, DTXSID8060793, NMethylethylamine, Ethanamine, Nmethyl, RefChem:830715, DTXCID0043343, 210-862-1, InChI=1/C3H9N/c1-3-4-2/h4H,3H2,1-2H, N-ethyl methyl amine, ethyl-methyl-amine, MFCD00009030, N-ethylmethyl amine, methyethylamine, ethylmethylannine, ethyl methylamine, ethyl-methylamine, methyl-ethylamine, methylethyl amine, methyl ethyl amine, methyl-N-ethylamine, N-ethyl-methylamine, N-methyl ethylamine, N-methyl-ethanamine, N-methyl-ethylamine, ethyl-(methyl)amine, n-ethyl-n-methyl-amine, UNII-AE3IIW7JBO, N-Ethylmethylamine, 97%, SCHEMBL14666, SCHEMBL22062, SCHEMBL65011, SCHEMBL104076, SCHEMBL125675, SCHEMBL310119, SCHEMBL913694, SCHEMBL914496, SCHEMBL987590, SCHEMBL1013709, SCHEMBL5411475, SCHEMBL5416435, SCHEMBL5419127, SCHEMBL5426881, SCHEMBL7539150, (CH3)(C2H5)NH, CHEMBL1232589, STR03903, MSK161451, AKOS000145747, DB02396, FE03828, DB-009780, E0729, NS00035045, EN300-33324, F044624, Q6036777, F2158-0955
Theoretical properties:
molecular_formula: C3H9N
molecular_weight: 59.11 g/mol
exact_mass: 59.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 390.0 [mmHg]
Descriptions:
chembl: METHYLETHYLAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethylmethylamine, or N-methylethanamine, is a compound with the chemical formula C3H9N. It is corrosive and highly flammable.
Compound: CHEMBL511614
SMILES: O1c2c(cc3CN4[C@@H]5[C@](c3c2)(C=C[C@H](O)C5)[C@@H](O)C4)OC1
InChIKey: KWAOMPWGIIXDPH-BLQKSXIESA-N
Synonyms: CHEMBL511614
Theoretical properties:
molecular_formula: C16H17NO4
molecular_weight: 287.31 g/mol
exact_mass: 287.11575802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 62.2 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.
SMILES: O[C@]1([C@@H]2[C@@H]([C@H](C)CC2)[C@@H]3C(C)(C)[C@@H]3CC1)C
InChIKey: AYXPYQRXGNDJFU-AOWZIMASSA-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: 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-ol acetate
SMILES: O=C(OC1(C2(OC(C)CC2)C(CCC1)(C)C)C)C
InChIKey: LTAWGWRPOGXHBD-UHFFFAOYSA-N
Synonyms: 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-ol acetate, 1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, acetate, 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, acetate, 1-Oxaspiro(4.5)decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, 1-Oxaspiro[4.5]decan-6-ol, 2,6,10,10-tetramethyl-, 6-acetate, RefChem:435283, 6-Acetoxydihydrotheaspirane, 5-Acetoxydihydrotheaespirane, 57893-27-3, 72541-09-4, 2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate, 2,6,10,10-Tetramethyl-1-oxaspiro(4.5)decan-6-yl acetate, (2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl) acetate, SCHEMBL2552553, FEMA 3651, DTXSID30866656, CHEBI:173800, NS00053145, Q18349264, 2,6,10,10-Tetramethyl-1-oxa-spiro[4.5]dec-6-yl acetate, 6-ACETOXYDIHYDROTHEASPIRANE;1-oxaspiro[4.5]decan-6-ol,2,6,10,10-tetramethyl-,acetate,[2alpha,5alpha(s);[2alpha,5alpha(S*)]-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-yl acetate;6-ACETOXYDIHYDROTHEASPIRANE 90+% MIXT&;1-Oxaspiro4.5decan-6-ol, 2,6,10,10
Theoretical properties:
molecular_formula: C15H26O3
molecular_weight: 254.36 g/mol
exact_mass: 254.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-Acetoxydihydrotheaespirane is a member of oxolanes.
Compound: ETHYL PALMITATE
SMILES: O=C(OCC)CCCCCCCCCCCCCCC
InChIKey: XIRNKXNNONJFQO-UHFFFAOYSA-N
Synonyms: ETHYL PALMITATE, Ethyl hexadecanoate, 628-97-7, Hexadecanoic acid, ethyl ester, Palmitic acid, ethyl ester, Ethyl cetylate, FEMA No. 2451, IRD3M534ZM, DTXSID2047511, NSC-8918, WE(2:0/16:0), DTXCID0027511, CHEBI:84932, RefChem:139032, 211-064-6, Palmitic acid ethyl ester, hexadecanoic acid ethyl ester, MFCD00008996, Ethyl n-hexadecanoate, hexadecanoic acid-ethyl ester, Ethylpalmitate, Ethyl Palmitate; Hexadecanoic acid ethyl ester, Ethyl palmitate (natural), UNII-IRD3M534ZM, NSC 8918, EINECS 211-064-6, AI3-06331, Ethyl palmitate (Standard), Ethyl palmitate, >=99%, Hexadecanoic acid,ethyl ester, SCHEMBL120620, ETHYL PALMITATE [FHFI], orb1304712, orb3025566, QSPL 072, QSPL 171, QSPL 205, SCHEMBL1003814, SCHEMBL5517470, CHEMBL3561042, Ethyl palmitate, >=95%, FG, SCHEMBL22411216, FEMA 2451, HY-N2086R, ETHYL PALMITATE [USP-RS], NSC8918, HMS3650O17, Palmitic acid, ethyl ester (8CI), HY-N2086, QYB72157, Ethyl palmitate, analytical standard, Tox21_302505, LMFA07010471, s9372, SBB061075, Ethyl hexadecanoate (ethyl palmitate), AKOS004910397, CCG-267313, EBC-616974, FE23062, Ethyl palmitate, 1mg/ml in Acetonitrile, NCGC00256913-01, AC-35085, AS-57139, CAS-628-97-7, SY048660, DB-054321, CS-0018590, NS00012447, P0003, ST50713061, Ethyl palmitate, natural (US), >=95%, FG, Ethyl palmitate, Vetec(TM) reagent grade, 95%, F242852, SR-01000946821, HEXADECANOIC ACID,ETHYL ESTER MFC18 H36 O2, SR-01000946821-1, HEXADECANOIC ACID,ETHYL ESTER  MFC18 H36 O2, Q18354123, Ethyl palmitate, United States Pharmacopeia (USP) Reference Standard, InChI=1/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H
Theoretical properties:
molecular_formula: C18H36O2
molecular_weight: 284.5 g/mol
exact_mass: 284.271530387 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 16
heavy_atom_count: 20
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 192.00 to 193.00 °C. @ 10.00 mm Hg
melting_point: 24 °C
density: 0.863-0.865
solubility: Soluble in ethanol and oils, insoluble in water
Descriptions:
pubchem: Ethyl hexadecanoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol. It has a role as a plant metabolite. It is a long-chain fatty acid ethyl ester and a hexadecanoate ester.
chebi: A long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of ethanol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl palmitate is an organic compound with the chemical formula C18H36O2. It is a colorless solid with a wax-like odor. Chemically, ethyl palmitate is the ethyl ester of palmitic acid.
Ethyl hexadecanoate is produced in aged whiskey, and is sometimes removed from the final product via chill filtering. Ethyl palmitate is used as a hair- and skin-conditioning agent.
Compound: 2-ACETYL-5-METHYLFURAN
SMILES: O=C(c1oc(C)cc1)C
InChIKey: KEFJLCGVTHRGAH-UHFFFAOYSA-N
Synonyms: 2-ACETYL-5-METHYLFURAN, 1193-79-9, 1-(5-methylfuran-2-yl)ethanone, 1-(5-Methyl-2-furyl)ethanone, Ethanone, 1-(5-methyl-2-furanyl)-, 5-Methyl-2-furylmethylketone, 1-(5-Methyl-2-furanyl)ethanone, 1-(5-Methyl-2-furyl)ethan-1-one, Furan, 2-acetyl-5-methyl-, Methyl 5-methyl-2-furyl ketone, FEMA No. 3609, 1-(5-methylfuran-2-yl)ethan-1-one, CHEBI:562752, IY49408H2O, NSC-80404, DTXSID70152409, RefChem:84981, DTXCID2074900, 214-779-1, 5-Methyl-2-acetylfuran, 2-Methyl-5-acetylfuran, 5-Acetyl-2-methylfuran, MFCD00003243, 2-Acetyl-5-methyl-furan, Ketone, methyl 5-methyl-2-furyl, 1-(5-methyl-furan-2-yl)-ethanone, 2-acetyl-5-methyl furan, EINECS 214-779-1, NSC 80404, BRN 0110853, UNII-IY49408H2O, NSC80404, 2-Acetyl, 5-mefuran, 2-Acetyl 5-methylfuran, 2-acetyl 5-methyl furan, Epitope ID:136040, 5-17-09-00424 (Beilstein Handbook Reference), SCHEMBL183532, CHEMBL455506, orb3023647, 2-Acetyl-5-methylfuran, 98%, SCHEMBL27754902, FEMA 3069, 1-(5-Methyl-2-furyl)ethanone #, 1-(5-Methyl-2-furanyl)-Ethanone, ALBB-002841, BBL027428, GEO-00034, SBB046935, STK502523, AKOS000119488, CS-W013529, EBC-618172, FM00813, SB60892, 1-(5-Methyl-2-furanyl)ethanone, 9CI, 2-ACETYL-5-METHYLFURAN [FHFI], 2-Acetyl-5-methylfuran, >=98%, FG, AC-23593, DS-17000, Methyl (5-methyl-2-furyl) ketone, 8CI, SY013987, DB-003537, 2-Acetyl-5-methylfuran, analytical standard, A0983, NS00020938, ST50945663, EN300-18886, F319334, Q18347448, Z94598638, F0001-0319, 2-Acetyl-5-methyl furan; 1-(5-Methyl-2-furyl)ethan-1-one, InChI=1/C7H8O2/c1-5-3-4-7(9-5)6(2)8/h3-4H,1-2H
Theoretical properties:
molecular_formula: C7H8O2
molecular_weight: 124.14 g/mol
exact_mass: 124.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 30.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 100.00 to 101.00 °C. @ 25.00 mm Hg
density: 1.065-1.074
solubility: slightly
Descriptions:
pubchem: 2-acetyl-5-methylfuran is a furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively. It is a member of furans, a methyl ketone and an aromatic ketone.
chebi: A furan carrying acetyl and methyl substituents at the 2- and 5-positions respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Acetyl-5-methylfuran is an organic compound with the chemical formula C7H8O2.
Compound: Acetylpyrazine
SMILES: O=C(c1nccnc1)C
InChIKey: DBZAKQWXICEWNW-UHFFFAOYSA-N
Synonyms: Acetylpyrazine, 2-ACETYLPYRAZINE, 22047-25-2, Ethanone, 1-pyrazinyl-, 1-(pyrazin-2-yl)ethan-1-one, 1-pyrazin-2-ylethanone, 1-Pyrazinylethanone, Pyrazin-1-ylethan-1-one, Ethanone, l-pyrazinyl-, FEMA No. 3126, GR391IBU5C, DTXSID5047085, NSC-72374, DTXCID3027085, CHEBI:145236, RefChem:85006, 244-753-5, Methyl pyrazinyl ketone, 1-(pyrazin-2-yl)ethanone, Ketone, methyl pyrazinyl, MFCD00006134, Ethanone, 1-(2-pyrazinyl)-, 1-pyrazin-2-yl-ethanone, Pyrazine der., 1-(2-Pyrazinyl)ethanone, 1-Pyrazin-2-ylethan-1-one, 2-acetyl pyrazine, acetyl pyrazine, METHYL 2-PYRAZINYL KETONE, EINECS 244-753-5, 1-pyrazinyl-ethanone, NSC 72374, L-Pyrazinyl-Ethanone, Acetylpyrazine, 97%, 2-acetyl-1,4-diazine, AI3-34445, UNII-GR391IBU5C, 1-(2-pyrazinyl)-ethanone, 1-(pyrazin-2-yl)-ethanone, SCHEMBL78340, 1-(2-Pyrazinyl)ethanone #, ACETYLPYRAZINE [FHFI], 1-(2-pyrazinyl)-1-ethanone, orb1301659, orb3139256, SCHEMBL1894555, SCHEMBL5269448, SCHEMBL7264943, 2-ACETYLPYRAZINE [FCC], CHEMBL3188662, SCHEMBL29993937, FEMA 3126, MSK15400, NSC72374, Tox21_302309, AC7524, BBL037027, s6261, SBB006738, STL560136, AKOS000265506, AB00602, AC-3203, CS-W007692, EBC-151085, FA35640, HY-W007692, PS-5458, 2-Acetylpyrazine, >=99%, FCC, FG, NCGC00256085-01, SY004986, CAS-22047-25-2, DB-001327, DB-313499, A0988, NS00012989, EN300-67311, F002741, Q15726062, F2158-1508, Z513735920
Theoretical properties:
molecular_formula: C6H6N2O
molecular_weight: 122.12 g/mol
exact_mass: 122.048012819 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 42.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 75 - 77 °C
solubility: slightly soluble in water; soluble in organic solvents
Descriptions:
pubchem: 2-acetylpyrazine is a pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks. It has a role as a flavouring agent. It is a member of pyrazines and an aromatic ketone.
chebi: A pyrazine that is substituted by an acetyl group at position 2. It has been identified as one of the volatile flavor constituents in popcorn, bread crust, vinegar, and potato snacks.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetylpyrazine is an organic compound with the chemical formula C6H6N2O. It is a yellow-brown powder at room temperature. Chemically, acetylpyrazine is a pyrazine and a ketone.
Compound: 10-Hydroxydecanoic acid
SMILES: O=C(O)CCCCCCCCCO
InChIKey: YJCJVMMDTBEITC-UHFFFAOYSA-N
Synonyms: 10-Hydroxydecanoic acid, 1679-53-4, 10-hydroxycapric acid, 10-hydroxy-decanoic acid, NP03XO416B, NSC-15139, CHEBI:17409, DTXSID10168428, RefChem:77533, 10HDA CPD, 10-HDAA CPD, DTXCID5090919, 216-848-1, 10-Hydroxydecanoate, Decanoic acid, 10-hydroxy-, NSC 15139, MFCD00010510, 10-hydroxy capric acid, CHEMBL4519263, 10-HydroxydecanoicAcid, 27925-00-4, UNII-NP03XO416B, EINECS 216-848-1, TEENACTINE, 10-OH-capric acid, 10-OH-decanoic acid, SCHEMBL126592, 10-Hydroxydecanoic Acid 98%, orb1297639, SCHEMBL1005573, SCHEMBL29178471, BAA67953, CS-D1134, HY-Y0148, NSC15139, EBC-47466, LMFA01050033, MSK169830, NSC159288, s5370, AKOS015856518, CCG-266486, DS-3877, NSC-159288, 10-Hydroxydecanoic acid (NSC 15139), 10-Hydroxydecanoic acid, technical grade, SY018296, DB-043725, NS00014774, C02774, EN300-223806, F319410, Q18343392, Z1255434772
Theoretical properties:
molecular_formula: C10H20O3
molecular_weight: 188.26 g/mol
exact_mass: 188.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 13
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 10-hydroxycapric acid is a 10-carbon, -hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy-medium-chain fatty acid and a straight-chain saturated fatty acid. It is functionally related to a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
chebi: A 10-carbon, ω-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 10-Hydroxydecanoic acid is a specialized saturated fatty acid that is a minor constituent of royal jelly. It was discovered in 1957.
The enzyme omega-hydroxydecanoate dehydrogenase is capable of oxidising the hydroxy group to give the corresponding aldehyde: