Tris(1,3-Dichloroisopropyl) phosphate (CHEM010063)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:15:55 UTC
Update Date2016-11-09 01:14:07 UTC
Accession NumberCHEM010063
Identification
Common NameTris(1,3-Dichloroisopropyl) phosphate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tris(1,3-dichloropropan-2-yl) phosphoric acidGenerator
Fyrol FR 2MeSH
Tris(1,3-dichloro-2-propyl)phosphateMeSH
TDCPP CompoundMeSH
Chemical FormulaC9H15Cl6O4P
Average Molecular Mass430.890 g/mol
Monoisotopic Mass427.884 g/mol
CAS Registry Number13674-87-8
IUPAC Nametris(1,3-dichloropropan-2-yl) phosphate
Traditional Nametris(1,3-dichloropropan-2-yl) phosphate
SMILESClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl
InChI IdentifierInChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2
InChI KeyASLWPAWFJZFCKF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.089 g/LALOGPS
logP3.26ALOGPS
logP4.28ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity83.17 m³·mol⁻¹ChemAxon
Polarizability34.7 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0093000000-8256add3c59a982b2e70Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9011000000-a0a1e370d7fc45ec30b5Spectrum
LC-MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-0002-9011000000-ab875a303943b174a355Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-014i-0900000000-1be882052076620e9e35Spectrum
LC-MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0a4i-0910000000-fb797b32f902aeb191a0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0a4i-0900000000-45b4d3e55bd7ad37ecf0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0a4i-0920000000-0c0503e7769f42527fcaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0a4i-0910000000-a00b40859f0979ba2f94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-0923100000-8a37d5fc380537e113b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-1695100000-dc0f2c3f616282c7ea05Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08i0-6900000000-7ae090ec450b35280d5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0226900000-12789fc22b908f8357e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-016u-0149300000-f878b460a0f353eb6df3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-5941000000-2fbb882682a6ea821a77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000900000-d8a2fccbf01317da5e25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0690-0059800000-38c7a3a54e2679ca45e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-0492000000-ec6c4b12c3c05eb895c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000900000-107441fc2f0158c381eeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc0-0079300000-5b65f637c36024227386Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbi-0795000000-f1d96f5f75582d375ea1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0244565
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID24388
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available