ContaminantDB: Xylene

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

Record Information

Version

1.0

Creation Date

2016-05-25 22:59:04 UTC

Update Date

2016-11-09 01:18:16 UTC

Accession Number

CHEM026431

Identification

Common Name

Xylene

Class

Small Molecule

Description

Xylenes are aromatic compounds that contain a benzene ring carrying two methyl groups at different positions (o-, m-, p-). Xylene is possibly neutral. In the plant kingdom xylene is found, on average, in the highest concentration in black walnuts. It has also been detected, but not quantified in several different foods, such as pepper (C. annuum), green bell peppers, parsley, yellow bell peppers, and red bell peppers. Exposure to xylene can occur via inhalation, ingestion, eye or skin contact. It is primarily metabolized in the liver by oxidation of a methyl group and conjugation with glycine to yield methyl hippuric acid, which is excreted in the urine. Smaller amounts are eliminated unchanged in the exhaled air (PMID: 21180450). If xylene is ingested one's mouth should be rinsed and vomiting should not be induced. Exposure of pure xylene to eyes can cause redness and pain. All xylene isomers are colorless and highly flammable.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dimethylbenzene (mixed isomers)	HMDB
Dimethylbenzenes	HMDB, MeSH
Except P-xylene, mixed or all isomers	HMDB
m & P-xylene	HMDB
m-,P-,O-Xylene	HMDB
Methyl toluene	HMDB
Methyltoluene	HMDB
Mixed or all isomersexcept P -xylene	HMDB
Mixed or all isomersexcept P-xylene	HMDB
Mixed xylenes	HMDB
O-,m-,P-Xylene	HMDB
Socal aquatic solvent 3501	HMDB
Total xylenes	HMDB
Violet 3	HMDB
Xyle ne	HMDB
Xylene (mixed isomers)	HMDB
Xylene (mixed)	HMDB
Xylene (O,m,P isomers)	HMDB
Xylene (O-, m-, P-isomers)	HMDB
Xylene (O-,m-,P-)	HMDB
Xylene mixture	HMDB
Xylene mixture (m-xylene, O-xylene, P-xylene)	HMDB
Xylene, (total)	HMDB
Xylene, acs	HMDB
Xylene, isomers	HMDB
Xylene, mixed	HMDB
Xylene, mixed isomers, pure	HMDB
Xylenehistological grade	HMDB
Xylenes	HMDB, MeSH
Xylenes (O-, m-, P-isomers)	HMDB
Xylenes mixed isomers	HMDB
Xylenes, total	HMDB
Xylene	MeSH

Chemical Formula

C₂₄H₃₀

Average Molecular Mass

318.495 g/mol

Monoisotopic Mass

318.235 g/mol

CAS Registry Number

1330-20-7

IUPAC Name

1,2-xylene; 1,3-xylene; 1,4-xylene

Traditional Name

M-xylene; ortho-xylene; para-xylene

SMILES

CC1=CC=C(C)C=C1.CC1=CC(C)=CC=C1.CC1=CC=CC=C1C

InChI Identifier

InChI=1S/3C8H10/c1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2/h3*3-6H,1-2H3

InChI Key

MVZVDAGWAAZJPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-xylenes. These are aromatic compounds that contain a p-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

p-Xylenes

Alternative Parents

Substituents

P-xylene
O-xylene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	0.2 g/L	ALOGPS
logP	3.15	ALOGPS
logP	3	ChemAxon
logS	-2.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.14 m³·mol⁻¹	ChemAxon
Polarizability	13.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-cb697b264195a88302d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-cb697b264195a88302d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-cb697b264195a88302d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-167a34b4aab9b5abab19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0009000000-167a34b4aab9b5abab19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0009000000-167a34b4aab9b5abab19	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

HMDB0031461

FooDB ID

FDB007705

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

Xylene

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6850715

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

Xylene (CHEM026431)

Structure for CHEM026431: Xylene