Mrv1652305261923562D          

  9  9  0  0  0  0            999 V2000
    0.7145   -1.2375    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
    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   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4669

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=C(N)C=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2/c1-5-2-3-6(8)4-7(5)9/h2-4H,8-9H2,1H3

> <INCHI_KEY>
VOZKAJLKRJDJLL-UHFFFAOYSA-N

> <FORMULA>
C7H10N2

> <MOLECULAR_WEIGHT>
122.1677

> <EXACT_MASS>
122.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.749730552984738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1,3-diamine

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.8288152973333333

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.581862702969511

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
40.50000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
developer T

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4669

> <NAME>
2,4-Toluenediamine

> <CAS>
95-80-7

> <SYNONYMS>
1,3-Diamino-4-methylbenzene; 2,4-Diamino-1-methylbenzene; 2,4-Diamino-1-toluene; 2,4-Diaminotoluen; 2,4-Diaminotoluene; 2,4-Diaminotoluol; 2,4-Tolamine; 2,4-Tolylenediamine; 3-Amino-p-toluidine; 4-m-Tolylenediamine; 4-Methyl-1,3-benzenediamine; 4-Methyl-1,3-phenylenediamine; 4-Methyl-m-phenylenediamine; 5-Amino-O-toluidine; Benzofur MT; Brown for Fur T; C.I. Oxidation base 200; C.I. Oxidation Base 35; Developer 14; Developer B; Developer DB; Developer DBJ; Developer MC; Developer MT; Developer MT-CF; Developer MTD; Developer T; Eucanine GB; Fouramine J; Fourrine 94; Fourrine M; m-Toluenediamine; m-Toluylendiamin; m-Toluylenediamine; m-Tolylenediamine; Nako TMT; Pelagol Grey J; Pelagol J; Pontamine Developer TN; Rcra waste number U221; Renal MD; TDA; Tertral G; Toluene-2,4-diamine; Tolylene-2,4-diamine; Zoba GKE; Zogen developer H

> <TYPES>
Organic Compound; Amine; Pollutant; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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