Mrv0541 02231219222D          

 13 13  0  0  0  0            999 V2000
   15.3568   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4989  -11.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280   -9.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -10.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -11.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -12.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -12.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6424  -10.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2134  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568   -8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3886

> <DATABASE_NAME>
t3db

> <SMILES>
COC(=O)C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5H,1H3,(H,10,11)

> <INCHI_KEY>
FNJSWIPFHMKRAT-UHFFFAOYSA-N

> <FORMULA>
C9H8O4

> <MOLECULAR_WEIGHT>
180.1574

> <EXACT_MASS>
180.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.882505977509652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.634305688

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.085639510044415

> <JCHEM_PKA_STRONGEST_BASIC>
-6.948874622505856

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
45.3395

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydrogen phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3886

> <NAME>
Monomethyl phthalate

> <CAS>
4376-18-5

> <SYNONYMS>
2-(Methoxycarbonyl)benzoate; 2-(Methoxycarbonyl)benzoic acid; Methyl hydrogen phthalate; Methyl phthalate; Monomethyl 1,2-benzenedicarboxylate; Monomethyl phthalic acid; O-(Methoxycarbonyl)benzoate; O-(Methoxycarbonyl)benzoic acid

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plastic; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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