Milk Composition Database: Showing metabocard for Toluene (BMDB0034168)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:16 UTC

Update Date

2020-06-04 19:04:54 UTC

MCDB ID

BMDB0034168

Secondary Accession Numbers

BMDB34168

Metabolite Identification

Common Name

Toluene

Description

Toluene, also known as methylbenzene or toluol, belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Toluene is a drug which is used for the removal of ascarids (toxocara canis and toxascaris leonina) and hookworms (ancylostoma caninum and uncinaria stenocephala) and as an aid in removing tapeworms (taenia pisiformis, dipylidium caninum, and echinococcus granulosus) from dogs and cats. Toluene exists as a solid, possibly soluble (in water), and possibly neutral molecule. Toluene exists in all living species, ranging from bacteria to humans. Toluene is a potentially toxic compound. Toluene has been found to be associated with several diseases known as nonalcoholic fatty liver disease, pervasive developmental disorder not otherwise specified, perillyl alcohol administration for cancer treatment, and autism; also toluene has been linked to the inborn metabolic disorders including celiac disease.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methylbenzene	ChEBI
Phenylmethane	ChEBI
Toluen	ChEBI
Toluol	ChEBI
Methyl-benzene	HMDB
Methylbenzene, 9ci	HMDB
Methylbenzol	HMDB
Monomethyl benzene	HMDB
Phenyl-methane	HMDB

Chemical Formula

C₇H₈

Average Molecular Weight

92.1384

Monoisotopic Molecular Weight

92.062600256

IUPAC Name

toluene

Traditional Name

toluene

CAS Registry Number

108-88-3

SMILES

CC1=CC=CC=C1

InChI Identifier

InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3

InChI Key

YXFVVABEGXRONW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

toluenes (CHEBI:17578 )
methylbenzene (CHEBI:17578 )
an aromatic compound (TOLUENE )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-95 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.53 mg/mL at 25 °C	Not Available
LogP	2.73	Not Available

Predicted Properties

Property	Value	Source
logP	2.56	ALOGPS
logP	2.49	ChemAxon
logS	-2.3	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	31.1 m³·mol⁻¹	ChemAxon
Polarizability	10.97 Å³	ChemAxon
Number of Rings	1	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	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-21366c9a473a72238c27	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-52239a45c9c9b566eb6b	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-9484aa3a95c9d0168f91	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9200000000-40a95d60297275bbf5b7	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-21366c9a473a72238c27	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-52239a45c9c9b566eb6b	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-9484aa3a95c9d0168f91	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9200000000-40a95d60297275bbf5b7	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-4e58dd253dfd47768489	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-1f40b8989b6d02b683a7	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-55a3cd8f1a8934fefca2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-32369d8d8789022995d6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-ac6c69ea19d94fcc4bef	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-ac6c69ea19d94fcc4bef	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-65b85e7431f79c0337cf	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-6c595507c6d341fba2bb	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-874dba65aad314ac5cbd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9000000000-38f2d3fc1e4ca15d775c	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-5671d4c535a6553aaf0d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d6e15df8624d98b1dd9c	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-93f195a62ea6129f7e07	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Not Available	2022-08-18	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.013 +/- 0.0034 uM	PMID: 12463694	details
Detected and Quantified	0.0162 +/- 0.0073 uM	PMID: 12463694	details
Detected and Quantified	0.02 +/- 0.01 uM	PMID: 12463694	details

External Links

HMDB ID

HMDB0034168

DrugBank ID

DB11558

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Toluene

METLIN ID

Not Available

PubChem Compound

1140

PDB ID

MBN

ChEBI ID

17578

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Toso B, Procida G, Stefanon B: Determination of volatile compounds in cows' milk using headspace GC-MS. J Dairy Res. 2002 Nov;69(4):569-77. [PubMed:12463694 ]

Showing metabocard for Toluene (BMDB0034168)

Structure for BMDB0034168 (Toluene)