Mrv1652305271900232D          

 18 19  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  2  0  0  0  0
  8  1  1  0  0  0  0
  8  7  2  0  0  0  0
  9  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003664

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC(Cl)=C(OC2=CC=C(C=C2)N(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H7Cl2NO3/c13-8-1-6-12(11(14)7-8)18-10-4-2-9(3-5-10)15(16)17/h1-7H

> <INCHI_KEY>
XITQUSLLOSKDTB-UHFFFAOYSA-N

> <FORMULA>
C12H7Cl2NO3

> <MOLECULAR_WEIGHT>
284.095

> <EXACT_MASS>
282.980298509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.25699547810158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dichloro-1-(4-nitrophenoxy)benzene

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.621606541

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.737806862184263

> <JCHEM_POLAR_SURFACE_AREA>
55.05

> <JCHEM_REFRACTIVITY>
69.23310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrofen

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4706

> <NAME>
Nitrofen

> <CAS>
1836-75-5

> <SYNONYMS>
2',4'-Dichloro-4-nitrodiphenyl ether; 2,4,6-Trichlorophenyl 4-nitrophenyl ether; 2,4-Dichloro-1-(4-nitrophenoxy)-Benzene; 2,4-dichloro-1-(4-nitrophenoxy)benzene; 2,4-Dichloro-4'-Nitrodiphenyl ether; 2,4-Dichlorophenyl 4-nitrophenyl ether; 2,4-Dichlorophenyl p-nitrophenyl ether; 4'-Nitro-2,4-dichlorodiphenyl ether; 4-(2,4-Dichlorophenoxy)nitrobenzene; 4-Nitro-2',4'-dichlorophenyl ether; Benzene, 2,4-dichloro-1-(4-nitrophenoxy)-; Chlornitrofen; Ether, 2,4-dichlorophenyl p-nitrophenyl; Mezotox; Niclofen; NIP; Nitraphen; Nitrochlor; Nitrofen (technical-grade); Nitrophen; Nitrophene; Preparation 125; TOK; TOK E; TOK E 25; TOK E 40; Trizilin; Trizilin 25

> <TYPES>
Organic Compound; Organochloride; Pesticide; Ether; Metabolite; Herbicide; Synthetic Compound

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