Mrv0541 02241204152D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   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 Br  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 Br  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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0044

> <DATABASE_NAME>
t3db

> <SMILES>
ClCC(Br)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

> <INCHI_KEY>
WBEJYOJJBDISQU-UHFFFAOYSA-N

> <FORMULA>
C3H5Br2Cl

> <MOLECULAR_WEIGHT>
236.333

> <EXACT_MASS>
233.844653161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.50473241062494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dibromo-3-chloropropane

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.5957520706666664

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.6361

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dibromo-3-chloropropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0044

> <NAME>
1,2-Dibromo-3-chloropropane

> <CAS>
96-12-8

> <SYNONYMS>
1,2-Dibromo-3-chloropropane (DBCP); 1,2-Dibromochloropropane; 1,3-Dibromo-3-chloropropane; 1-Chloro-2,3-dibromopropane; 2,3-Dibromo-1-chloropropane; 3-Chloro-1,2-dibromopropane; Fumagon; Fumazone; Gro-tone nematode granular; Nemabrom; Nemafume; Nemagon; Nemagon soil fumigant; Nemagone; Nemanax; Nemanex; Nemapaz; Nemaset; Nematocide; Nematox; Nemazon

> <TYPES>
Organic Compound; Organochloride; Pesticide; Organobromide; Bromide Compound; Pollutant; Synthetic Compound

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