ContaminantDB: 2-Ethylhexyl Diphenyl phosphate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:01 UTC

Update Date

2016-11-09 01:14:03 UTC

Accession Number

CHEM009710

Identification

Common Name

2-Ethylhexyl Diphenyl phosphate

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethylhexyl diphenyl phosphoric acid	Generator
2-Ethylhexyldiphenylphosphate	MeSH
Di(2-ethylhexyl)phenylphosphate	MeSH

Chemical Formula

C₂₀H₂₇O₄P

Average Molecular Mass

362.406 g/mol

Monoisotopic Mass

362.165 g/mol

CAS Registry Number

1241-94-7

IUPAC Name

2-ethylhexyl diphenyl phosphate

Traditional Name

santicizer 141

SMILES

CCCCC(CC)COP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

InChI Identifier

InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3

InChI Key

CGSLYBDCEGBZCG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl phosphotriesters. These are aryl phosphates in which the phosphate is esterified at exactly three positions.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Aryl phosphotriesters

Alternative Parents

Substituents

Aryl phosphotriester
Phenoxy compound
Monoalkyl phosphate
Benzenoid
Alkyl phosphate
Monocyclic benzene moiety
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0076 g/L	ALOGPS
logP	5.3	ALOGPS
logP	6.45	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-9.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	99.8 m³·mol⁻¹	ChemAxon
Polarizability	38.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9t-9076000000-819b5f3960638cd07c5a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udj-7920000000-e390ba273b8a717e82b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-3490000000-0c9e28bb2add3aee08e9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0190000000-489e937337e8b66d59b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0090000000-8bf6bd7f2a30a8427b08	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udj-7920000000-d3ee940c26951951a8cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-3490000000-6a4a963ff61e76e94d00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udj-9200000000-731d2f2700c1d1564c23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0f6t-9500000000-80e2610231d24c03ac5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0udj-9200000000-6904758c4b1b148518a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2729000000-b2fbfcbd4296e6bc7b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-6900000000-317b31f66b2fb9d08699	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-66d13ebb5fcb3df90ff1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0192000000-2d05b449845a326da2c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fr2-4591000000-c640b07315e68d254148	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udl-4910000000-b906f2862e5a8b18ca87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-a6a48ac03832d49f58b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1092000000-6a80305e74f819f58be0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9770000000-01a9fc3e1761bf0880c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0029000000-9b48a63ad75713e1f19f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0nmi-9488000000-a3766266ce3d63bb27db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-37d004e8c86ebf44ef3e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0245120

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

14040

ChEBI ID

Not Available

PubChem Compound ID

14716

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Ethylhexyl Diphenyl phosphate (CHEM009710)

Structure for CHEM009710: 2-Ethylhexyl Diphenyl phosphate