Mrv1533007211515352D          
 
  9  9  0  0  0  0            999 V2000
   13.4888  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4888  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032  -12.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177  -11.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177  -10.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032  -10.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6432  -10.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032   -9.7351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7743  -12.2100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015715

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3

> <INCHI_KEY>
FUNUTBJJKQIVSY-UHFFFAOYSA-N

> <FORMULA>
C7H6Cl2

> <MOLECULAR_WEIGHT>
161.03

> <EXACT_MASS>
159.9846556

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.341670368679548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-1-methylbenzene

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.694756558

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.708800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichlorotoluene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Toluene, 2,4-dichloro-

> <CAS>
95-73-8

> <SYNONYMS>
2,4-dichloro-1-methylbenzene; 2,4-dichlorotoluene; 2,4-Dichlorotoluene

> <TYPES>
PMT

$$$$