Mrv1652303182019222D          

  6  5  0  0  0  0            999 V2000
    2.0479    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    1.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003552

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)

> <INCHI_KEY>
FERIUCNNQQJTOY-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.216958179769016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.9217587976666666

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.907922196332106

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
21.8716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyric acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4592

> <NAME>
Butyric acid

> <CAS>
107-92-6

> <SYNONYMS>
1,3-Propanediol, 2,2-bis[[(.gamma.-.omega.-perfluoro-C4-10-alkyl)thio]methyl] derivs., phosphates; 1,3-Propanediol, 2,2-bis[[(.gamma.-.omega.-perfluoro-C4-10-alkyl)thio]methyl] derivs., phosphates, ammonium salts; 1-Butanoate; 1-Butanoic acid; 1-Butyrate; 1-Butyric acid; 1-Propanecarboxylate; 1-Propanecarboxylic acid; 2-Propenoic acid, 2-methyl-, 2-(dimethylamino)ethyl ester, telomer with 2-[ethyl[(perfluoro-C4-8-alkyl)sulfonyl]amino]ethyl methacrylate and 1-octanethiol, N-oxides; 2-Propenoic acid, 2-methyl-, dodecyl ester, polymers with 2-[methyl[(perfluoro-C4-8-alkyl)sulfonyl]amino]ethyl acrylate and vinylidene chloride; Butanate; Butanic acid; Butanoate; Butanoic acid; butanoic acid; Buttersaeure; Butyrate; Carboxylic acids, di-, C4-6, polymers with epoxidized soybean oil; Ethylacetate; Ethylacetic acid; Fatty acids, C18-unsatd., dimers, 2-[methyl[(perfluoro-C4-8-alkyl)sulfonyl]amino]ethyl esters; Fatty acids, C18-unsatd., dimers, diisocyanates, polymers with 2,3-bis(.gamma.-.omega.-perfluoro-C4-18-alkyl)-1,4-butanediol, 1,6-diisocyanato-2,2,4(or 2,4,4)-trimethylhexane and 2,2'-(methylimino)bis[ethanol]; Gases, petroleum, C4-rich; Gases, petroleum, catalytic-cracked gas oil depropanizer bottoms, C4-rich acid-free; Gases, petroleum, extractive, C4-6, isopentene-rich, reaction products with methanol, byproducts from; Gases, petroleum, extractive, C4-6, isopentene-rich, reaction products with methanol, ether fraction, hydrogenated, cracked, isopentene fraction; Honey robber; Hydrocarbons, C4-7, butadiene manuf. by-product; Kyselina maselna; n-butanoate; N-Butanoate; N-Butanoic acid; N-Butyrate; N-Butyric acid; Naphtha (Fischer-Tropsch), C4-11-alkane, branched and linear; Oxirane, 2-[[(.gamma.-.omega.-perfluoro-C4-10-alkyl)thio]methyl] derivs.; Poly(oxy-1,2-ethanediyl), .alpha.-hydro-.omega.-hydroxy-, polymer with 1,6-diisocyanatohexane, N-(hydroxyethyl)-N-methylperfluoro-C4-8-alkanesulfonamides-blocked; Poly(oxy-1,2-ethanediyl), .alpha.-[2-(methylamino)ethyl]-.omega.-[(1,1,3,3-tetramethylbutyl)phenoxy]-, N-[(perfluoro-C4-8-alkyl)sulfonyl] derivs.; Propanecarboxylate; Propanecarboxylic acid; Propylformate; Propylformic acid; Residues, petroleum, alkylation splitter, C4-rich; Sulfonamides, C4-8-alkane, perfluoro, N-(hydroxyethyl)-N-methyl, reaction products with 1,6-diisocyanatohexane homopolymer and ethylene glycol; Sulfonamides, C4-8-alkane, perfluoro, N-(hydroxyethyl)-N-methyl, reaction products with epichlorohydrin, adipates (esters); Sulfonamides, C4-8-alkane, perfluoro, N-ethyl-N-(hydroxyethyl), reaction products with 1,1'-methylenebis[4-isocyanatobenzene]; Sulfonamides, C4-8-alkane, perfluoro, N-methyl-N-[(3-octadecyl-2-oxo-5-oxazolidinyl)methyl]; Tail gas, petroleum, saturate gas plant mixed stream, C4-rich; Thiocyanic acid, .gamma.-.omega.-perfluoro-C4-20-alkyl esters

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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