Mrv0541 02251208152D          

 18 18  0  0  0  0            999 V2000
   14.9839  -13.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9839  -12.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693  -12.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693  -11.2965    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.2693  -10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0943  -11.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5068  -12.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3318  -12.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442  -11.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0317  -10.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4442   -9.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0317   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2067   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942   -9.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2067  -10.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7942   -8.4381    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2067   -7.7241    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9692   -8.4381    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  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_ID>
CHEM003876

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
WYMSBXTXOHUIGT-UHFFFAOYSA-N

> <FORMULA>
C10H14NO6P

> <MOLECULAR_WEIGHT>
275.195

> <EXACT_MASS>
275.055873697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.971328827440267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-nitrophenyl phosphate

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.4253368926666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.16885906953311

> <JCHEM_POLAR_SURFACE_AREA>
90.58000000000001

> <JCHEM_REFRACTIVITY>
64.69830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paraoxon

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4920

> <NAME>
Paraoxon

> <CAS>
311-45-5

> <SYNONYMS>
diethyl 4-nitrophenyl phosphate; Diethyl-p-nitrophenyl phosphate; O,O-Diethyl-O-p-nitrophenylphosphoric acid

> <TYPES>
Organic Compound; Pesticide; Insecticide; Food Toxin; Metabolite; Synthetic Compound

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