Mrv1572004191601152D          

 10  9  0  0  0  0            999 V2000
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8711    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.8414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 N   0  0  0  0  0  0  0  0  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
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004263

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCN(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C6H12Cl3N/c7-1-4-10(5-2-8)6-3-9/h1-6H2

> <INCHI_KEY>
FDAYLTPAFBGXAB-UHFFFAOYSA-N

> <FORMULA>
C6H12Cl3N

> <MOLECULAR_WEIGHT>
204.52

> <EXACT_MASS>
203.0035325

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
20.05216012718688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-chloroethyl)amine

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.183638997666666

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.827737798869541

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
48.018

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
HN3 (nitrogen mustard)

> <JCHEM_VEBER_RULE>
1

> <NAME>
Tris(2-chloroethyl)amine

> <CAS>
555-77-1

> <SYNONYMS>
Trichlomethine

$$$$