Mrv0541 02241204152D          

 16 17  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 N   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 Cl  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   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0040

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2

> <INCHI_KEY>
HUWXDEQWWKGHRV-UHFFFAOYSA-N

> <FORMULA>
C12H10Cl2N2

> <MOLECULAR_WEIGHT>
253.127

> <EXACT_MASS>
252.022103744

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.455525551811867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-amino-3-chlorophenyl)-2-chloroaniline

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.170708622666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.9502805695169907

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
70.20460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3'-dichlorobenzidine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0040

> <NAME>
3,3'-Dichlorobenzidine

> <CAS>
91-94-1

> <SYNONYMS>
3, 3'-Dichlorobenzidine; 3,3 Dichlorobenzidine; 3,3' Dichlorobenzidine; 3,3'-dichloro-(1,1'-Biphenyl)-4,4'-diamine; 3,3'-Dichloro-4, 4'-diaminodiphenyl; 3,3'-Dichloro-4,4'-biphenyldiamine; 3,3'-Dichloro-4,4'-diamino(1,1-biphenyl); 3,3'-Dichloro-4,4'-diaminobiphenyl; 3,3'-dichloro-Benzidine; 3,3'-Dichloro-p,p'-bianiline; 3,3'-Dichlorobiphenyl-4,4'-diamine; 3,3'-dichlorobiphenyl-4,4'-ylenediamine; 3,3'-dichloro[1,1'-biphenyl]-4,4'-diamine; 3,3-Dichloro-[1,1]-biphenyl-4,4-diamine; 3,3-Dichlorobenzidine; 4'-Amino-3,3'-dichloro(1,1'-biphenyl)-4-ylamine; 4'-Amino-3,3'-dichloro[1,1'-biphenyl]-4-ylamine; 4,4'-Diamino-3,3'-dichlorodiphenyl; 4,4'Ddiamino-3,3'-dichlorobiphenyl; Dichlorobenzidine; o,o'-dichlorobenzidine; Ortho,ortho'-dichlorobenzidine

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Amine; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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