Mrv1652309032023532D          

 12 12  0  0  0  0            999 V2000
10000.356310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.071110000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.783810000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0711 9999.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.931710001.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9317 9998.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.644810000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.930410000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.215810000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2158 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9303 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6448 9999.5878    0.0000 C   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
  2  4  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11  6  1  0  0  0  0
  8  5  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4287

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CC1=C(O)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)

> <INCHI_KEY>
IGMNYECMUMZDDF-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.568374170369944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,5-dihydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
1.0038634619999998

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.566007893833087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.57380421430248

> <JCHEM_PKA_STRONGEST_BASIC>
-5.895788377591718

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
41.3274

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homogentisic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4287

> <NAME>
Homogentisic acid

> <CAS>
451-13-8

> <SYNONYMS>
(2,5-dihydroxyphenyl)-Acetate; (2,5-dihydroxyphenyl)-Acetic acid; 2,5-Dihydroxy-a-toluate; 2,5-Dihydroxy-a-toluic acid; 2,5-Dihydroxy-alpha-toluate; 2,5-Dihydroxy-alpha-toluic acid; 2,5-Dihydroxy-benzeneacetate; 2,5-Dihydroxy-benzeneacetic acid; 2,5-Dihydroxyphenylacetate; 2,5-Dihydroxyphenylacetic acid; Alcapton; Homogentisate; Homogentisate acid; Homogentisinate; Homogentisinic acid; Melanic acid

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

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