Mrv1572004221606342D          

 16 16  0  0  0  0            999 V2000
    1.1168   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    3.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293   -0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    0.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    3.4200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    1.0882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    1.7700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    1.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    0.9450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  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  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020268

> <DATABASE_NAME>
chemdb

> <SMILES>
OOC1CCOP(=O)(N1)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13)

> <INCHI_KEY>
VPAWVRUHMJVRHU-UHFFFAOYSA-N

> <FORMULA>
C7H15Cl2N2O4P

> <MOLECULAR_WEIGHT>
293.08

> <EXACT_MASS>
292.0146494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.334850180678792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[bis(2-chloroethyl)amino]-4-hydroperoxy-1,3,2λ⁵-oxazaphosphinan-2-one

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.39200250433333345

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.741144003903868

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.889882807436798

> <JCHEM_PKA_STRONGEST_BASIC>
0.004582313118567605

> <JCHEM_POLAR_SURFACE_AREA>
71.03

> <JCHEM_REFRACTIVITY>
60.444599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroperoxycyclophosphamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroperoxy cyclophosphamide

> <CAS>
39800-16-3

$$$$