Mrv1718006271815322D          

  8  8  0  0  0  0            999 V2000
    0.0000    0.8251    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14141

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2

> <INCHI_KEY>
CBCKQZAAMUWICA-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.144

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.718650754952765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzene-1,4-diamine

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.3153939079999999

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.456214752042171

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
35.458800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-phenylenediamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14141

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
p-Phenylenediamine

> <SYNONYMS>
1,4-Benzenediamine; 1,4-diaminobenzene; 1,4-phenylenediamine; 4-Aminoaniline; 4-phenylenediamine; p-Diaminobenzene; para-phenylenediamine; paraphenylene-diamine; PPD; pPDA

> <PRODUCTS>
Beautiful Womans Hair Loves Colorful Bubbles Hair Dye 3n Dark Brown; ELF Color; Obeo The Mee Plus Hair Color Cream Dark Brown; Obeo The Mee Plus Hair Color Cream Natural Brown; T.R.U.E. Test Thin-Layer Rapid Use Patch Test; TMCA HAIR COLOR Number Six (Natural dark brown)

> <SALTS>
p-Phenylenediamine dihydrochloride

$$$$