Mrv0541 02241204382D          

  5  4  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   -1.4289    0.0000 Cl  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 C   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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D1911

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2

> <INCHI_KEY>
VRTNIWBNFSHDEB-UHFFFAOYSA-N

> <FORMULA>
C3H4Cl2

> <MOLECULAR_WEIGHT>
110.97

> <EXACT_MASS>
109.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
9.567074052837256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dichloroprop-1-ene

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.235964873666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
25.5291

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dichloropropene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1911

> <NAME>
3,3-Dichloropropene

> <CAS>
563-57-5

> <SYNONYMS>
1,1-Dichloro-3-propene; 3,3-Dichloro-1-propene; 3,3-Dichloropropylene

> <TYPES>
Organic Compound; Organochloride; Pesticide; Food Toxin; Chloropropene; Lachrymator; Synthetic Compound

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