Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM000079

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

> <INCHI_KEY>
WSLDOOZREJYCGB-UHFFFAOYSA-N

> <FORMULA>
C2H4Cl2

> <MOLECULAR_WEIGHT>
98.959

> <EXACT_MASS>
97.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
8.503389465846084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichloroethane

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.5005046313333332

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.6556

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene dichloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0085

> <NAME>
1,2-Dichloroethane

> <CAS>
107-06-2

> <SYNONYMS>
1,2-DCE; a,b-Dichloroethane; alpha,beta-Dichloroethane; Aziridine, homopolymer, reaction products with 1,2-dichloroethane; DCE; EDC; Ethane dichloride; Ethane, 1,2-dichloro-; Ethylene chloride; ETHYLENE DICHLORIDE; Ethylene dichloride; Glycol dichloride

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Solvent; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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