Marvin  09260809072D          

 14 13  0  0  0  0            999 V2000
   22.5298   -3.4813    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5298   -2.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8153   -3.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2443   -3.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3163   -4.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1009   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3864   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9588   -3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6732   -3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3877   -3.4813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6719   -3.4813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7288   -4.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3163   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7288   -6.4216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:35037

> <NAME>
tris(2-chloroethyl) phosphate

> <DEFINITION>
A trialkyl phosphate that is the tris(2-chloroethyl) ester of phosphoric acid.

> <STAR>
3

> <SYNONYM>
Tris(chloroethyl)phosphate; Tris(beta-chloroethyl) phosphate; Tris(2-chloroethyl) orthophosphate; Tri(2-chloroethyl) phosphate; Phosphoric acid, tris(2-chloroethyl)ester

> <IUPAC_NAME>
tris(2-chloroethyl) phosphate

> <FORMULA>
C6H12Cl3O4P

> <MASS>
285.48894

> <MONOISOTOPIC_MASS>
283.95388

> <CHARGE>
0

> <SMILES>
ClCCOP(=O)(OCCCl)OCCCl

> <INCHI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

> <INCHIKEY>
HQUQLFOMPYWACS-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1710938

> <CAS_REGISTRY_NUMBER>
115-96-8

> <REAXYS_REGISTRY_NUMBER>
1710938

> <CHEMIDPLUS>
115-96-8

> <KEGG_COMPOUND_ACCESSION>
C14445

> <NIST_CHEMISTRY_WEBBOOK>
115-96-8

> <WIKIPEDIA_ACCESSION>
Tris(2-chloroethyl)_phosphate

> <PUBMED_CITATION>
19462192

$$$$