ContaminantDB: Triisocetyl citrate

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:02:20 UTC

Update Date

2016-10-28 10:03:28 UTC

Accession Number

CHEM021185

Identification

Common Name

Triisocetyl citrate

Class

Small Molecule

Description

Not Available

Contaminant Sources

Cosmetic Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3-Tris(14-methylpentadecyl) 2-hydroxypropane-1,2,3-tricarboxylic acid	Generator

Chemical Formula

C₅₄H₁₀₄O₇

Average Molecular Mass

865.419 g/mol

Monoisotopic Mass

864.778 g/mol

CAS Registry Number

Not Available

IUPAC Name

1,2,3-tris(14-methylpentadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

Traditional Name

1,2,3-tris(14-methylpentadecyl) 2-hydroxypropane-1,2,3-tricarboxylate

SMILES

CC(C)CCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)OCCCCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C54H104O7/c1-48(2)40-34-28-22-16-10-7-13-19-25-31-37-43-59-51(55)46-54(58,53(57)61-45-39-33-27-21-15-9-12-18-24-30-36-42-50(5)6)47-52(56)60-44-38-32-26-20-14-8-11-17-23-29-35-41-49(3)4/h48-50,58H,7-47H2,1-6H3

InChI Key

COXJMKGEQAWXNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Tricarboxylic acid or derivatives
Fatty acid ester
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	8.8e-06 g/L	ALOGPS
logP	10.01	ALOGPS
logP	18.62	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Acidic)	11.82	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	50	ChemAxon
Refractivity	257.03 m³·mol⁻¹	ChemAxon
Polarizability	116.24 Å³	ChemAxon
Number of Rings	0	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ea-0031092080-eb784fddde47df54ce4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0059-1092031010-087e0d617e350258c60a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056s-3685053930-69496acf28ee7a901c61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03ni-0037093040-d044bd5e05e50cc68d08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052s-0059034010-133c1cb935cc0cd641bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0633-3059020000-7ef93ccbb889f023e853	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9876029

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

Triisocetyl citrate (CHEM021185)

Structure for CHEM021185: Triisocetyl citrate