65582
  Mrv0541 10011217412D          

  6  5  0  0  0  0            999 V2000
    1.6500    0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4653

> <DATABASE_NAME>
t3db

> <SMILES>
[H]ON=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/CHCl2NO/c2-1(3)4-5/h5H

> <INCHI_KEY>
JIRJHEXNDQBKRZ-UHFFFAOYSA-N

> <FORMULA>
CHCl2NO

> <MOLECULAR_WEIGHT>
113.931

> <EXACT_MASS>
112.943519073

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.9285968526946995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-N-hydroxymethanecarbonimidoyl chloride

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.3261904416666668

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.622302221637566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.155063319497467

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
21.036900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosgene oxime

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4653

> <NAME>
Phosgene oxime

> <CAS>
1794-86-1

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

$$$$