Mrv1652303102016512D          

 16 16  0  0  0  0            999 V2000
   13.3579  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579  -12.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -12.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9289  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9289  -12.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433  -10.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3578   -9.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9288   -9.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144  -10.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -11.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7855  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710  -11.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565  -11.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6420  -11.4555    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 12  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
M  END
> <DATABASE_ID>
T3D3873

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)

> <INCHI_KEY>
YZBOVSFWWNVKRJ-UHFFFAOYSA-N

> <FORMULA>
C12H14O4

> <MOLECULAR_WEIGHT>
222.2372

> <EXACT_MASS>
222.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.481124312343454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(butoxycarbonyl)benzoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.9582047026666665

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08472720984912

> <JCHEM_PKA_STRONGEST_BASIC>
-6.956425236846911

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
59.21310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monobutyl phthalate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3873

> <NAME>
Monobutylphthalate

> <CAS>
131-70-4

> <SYNONYMS>
-N-butyl-phthalate; 2-(Butoxycarbonyl)benzoate; 2-(Butoxycarbonyl)benzoic acid; Butyl hydrogen phthalate; Mono-N-butyl phthalate; MONOBUTYL PHTHALATE; Monobutylphthalic acid; Phthalic acid Monobutyl Ester; Phthalic acid, monobutyl ester

> <TYPES>
Organic Compound; Plasticizer; Solvent; Ether; Ester; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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