Mrv1652302102020392D          

 20 20  0  0  0  0            999 V2000
   14.3817  -11.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3817  -12.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671  -13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527  -11.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527  -12.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671  -10.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3815  -10.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526  -10.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382  -11.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382  -10.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5238  -11.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9526   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382   -9.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382   -8.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5236   -7.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5237   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092   -9.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0947   -9.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3803   -9.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3973

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

> <INCHI_KEY>
DJDSLBVSSOQSLW-UHFFFAOYSA-N

> <FORMULA>
C16H22O4

> <MOLECULAR_WEIGHT>
278.3435

> <EXACT_MASS>
278.151809192

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.958827582265982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(2-ethylhexyl)oxy]carbonyl}benzoic acid

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.656883524

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.084675782939035

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956960799417961

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
77.4877

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bar 1

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3973

> <NAME>
Monoethylhexyl phthalic acid

> <CAS>
4376-20-9

> <SYNONYMS>
1,2-Benzenedicarboxylicacid,mono(2-ethylhexyl)ester; 2-ETHYLHEXYL HYDROGEN PHTHALATE; MEHP; MONO-2-ETHYLHEXYL PHTHALATE; Mono-ethylhexyl; Mono-ethylhexylphthalate; Monoethylhexyl phthalate; Monoethylhexyl phthalate (mEHP); Monoethylhexylphthalate; MONOOCTYL PHTHALATE; Phthalic acid 1-hydrogen 2-(2-ethylhexyl) ester; Phthalic acid hydrogen 1-(2-ethylhexyl) ester; PHTHALIC ACID MONO-2-ETHYLHEXYL ESTER; PHTHALIC ACID MONOOCTYL ESTER; Phthalicacid,2-ethylhexylester; PHTHALICACIDMONO-2-ETHYLEXYLESTER; PHTHALICACIDMONOETHYLHEXYL; Phthalicacidmonoethylhexylester

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Animal Toxin; Natural Compound

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