Mrv0541 05031421472D          

  6  5  0  0  0  0            999 V2000
    1.2375   -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    0.0000    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    1.4289    0.0000 Cl  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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003901

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC(Cl)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2

> <INCHI_KEY>
CFXQEHVMCRXUSD-UHFFFAOYSA-N

> <FORMULA>
C3H5Cl3

> <MOLECULAR_WEIGHT>
147.431

> <EXACT_MASS>
145.945683281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.36818118554466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,3-trichloropropane

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.224761545333333

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
29.6691

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trichloropropane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4945

> <NAME>
1,2,3-Trichloropropane

> <CAS>
96-18-4

> <SYNONYMS>
1,2,3-Trichloro-propane; Propane, 1,2,3-trichloro-

> <TYPES>
Organic Compound; Organochloride; Solvent; Industrial/Workplace Toxin; Synthetic Compound

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