ContaminantDB: Euphornin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2014-08-29 05:10:12 UTC

Update Date

2026-05-21 00:39:42 UTC

Accession Number

CHEM003066

Identification

Common Name

Euphornin

Class

Small Molecule

Description

Euphornin (C33H44O9) is a solid at room temperature and is of exogenous origin. Euphornin belongs to the diterpenoids, a subclass of prenol lipids within the organic compounds. With an average molecular weight of 584.70 g/mol, Euphornin is a heavy molecule. This compound has been found in or released from 13 recorded sources across several sectors. These include electrical and electronic equipment, specifically cell phones, capacitors, batteries, printed circuit boards, and wires and cables, as well as one additional source in that sector. In the textiles, leather, and furnishings sector, it is associated with synthetic textiles and carpets and rugs. It is also found in food packaging within the food, food processing, and cookware sector. Furthermore, it is present in medical devices from the healthcare, pharmaceuticals, and veterinary products sector, and in lubricants used in both the energy, oil, and gas sector and the industrial manufacturing and chemical processing sector. One other sector has also been recorded. Exposure routes for Euphornin include oral, inhalation, and touch.

Contaminant Sources

T3DB toxins

Contaminant Type

Ester
Ether
Natural Compound
Organic Compound
PFAS
Phytotoxin
Plant Toxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,9,11-Tris(acetyloxy)-3a-hydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta[12]annulen-1-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₄O₉

Average Molecular Mass

584.697 g/mol

Monoisotopic Mass

584.299 g/mol

CAS Registry Number

80454-47-3

IUPAC Name

Not Available

Traditional Name

4,9,11-tris(acetyloxy)-3a-hydroxy-2,5,8,8,12-pentamethyl-1H,2H,3H,4H,5H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

SMILES

[H]\C1=C([H])\C(C)(C)C(CC(OC(C)=O)\C(C)=C([H])/C2C(OC(=O)C3=CC=CC=C3)C(C)CC2(O)C(OC(C)=O)C1C)OC(C)=O

InChI Identifier

InChI=1S/C33H44O9/c1-19-14-15-32(7,8)28(40-23(5)35)17-27(39-22(4)34)20(2)16-26-29(42-31(37)25-12-10-9-11-13-25)21(3)18-33(26,38)30(19)41-24(6)36/h9-16,19,21,26-30,38H,17-18H2,1-8H3/b15-14-,20-16-

InChI Key

BRVXVMOWTHQKHC-LVYIKVSWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.35	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.43	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.39 m³·mol⁻¹	ChemAxon
Polarizability	62.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-054x-0100390000-519ad93b0a4a397708bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0511890000-334ba395cc71895c317c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3801940000-dffaba018dd890964a62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-1000190000-b8c0610b9b63b57d9a46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007o-4100690000-08aad0a7b3f552cfa81d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9412830000-5a146f55469bb623485f	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)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Euphornin (C33H44O9) is one type of diterpenoids, which is also one of the main bioactive constituents with maximal content of E. helioscopia L., a spurge plant often used as a herbal remedy in Chinese medicine (1).

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

C00030232

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

140105

PubChem Compound ID

Not Available

Kegg Compound ID

C19991

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Euphornin (CHEM003066)

Structure for CHEM003066: Euphornin