Record Information
Version1.0
Creation date2010-04-08 22:10:23 UTC
Update date2020-09-17 15:36:20 UTC
Primary IDFDB012843
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBenzene
DescriptionBenzene is a colorless, highly flammable liquid with a characteristic sweet smell. It is partially responsible for the characteristic aroma around gasoline stations. Benzene is used primarily as a precursor to the manufacture of chemicals with more complex structure, such as ethylbenzene and cumene. Benzene has a high-octane number and as a result benzene along with various aromatic derivatives like toluene and xylene typically comprise up to 25% of gasoline. Exposure to gasoline or to plant combustion products is the most frequent reason for benzene to be detected in living organisms. Outdoor air frequently contains low levels of benzene from car service stations, wood smoke, tobacco smoke, the transfer of gasoline, exhaust from motor vehicles, and industrial emissions. Low levels of benzene appear to exist and to be produced naturally in all living organisms, ranging from bacteria to plants to humans. Benzene can be produced naturally through spontaneous reactions in cells, in biofluids and in fruits or juices. In particular, benzoic acid and ascorbic acid (Vitamin C) in the presence of iron or copper ions can interact to produce benzene (PMID: 26904662). Benzene has been found in a number of processed foods and plants, with the highest concentration being in safflowers. Benzene has also been detected, but not quantified in other plant foods, such as common beans, guava, and lovages. Benzene is a known human carcinogen and is classified by IARC (International Agency for Research on Cancer) as a class I (most serious) carcinogen. Benzene is also a notorious cause of bone marrow failure. Substantial quantities of epidemiologic, clinical, and laboratory data link benzene to aplastic anemia, acute leukemia, bone marrow abnormalities and cardiovascular disease (PMID: 20070208; PMID: 24932584). Human exposure to benzene is a global health problem. Benzene targets the liver, kidney, lung, heart and brain and can cause DNA strand breaks and chromosomal damage.
CAS Number71-43-2
Structure
Thumb
Synonyms
SynonymSource
(6)AnnuleneHMDB
[6]Annulenedb_source
{[6]annulene}HMDB
AnnuleneHMDB
Aromatic alkaneHMDB
BenzeenHMDB
BenzenChEBI
BenzinHMDB
BenzineChEBI
BenzinumHMDB
BenzolChEBI
Benzol 90HMDB
BenzoleChEBI
BenzoleneHMDB
BenzoloHMDB
BenzolumHMDB
Bicarburet OF hydrogenChEBI
BNZHMDB
Carbon oilHMDB
Coal naphthaChEBI
Cyclohexatrienedb_source
FenzenHMDB
Mineral naphthaChEBI
Motor benzolHMDB
PheneChEBI
Phenyl hydrideChEBI
PolystreamHMDB
PyrobenzolChEBI
PyrobenzoleChEBI
RNGHMDB
Predicted PropertiesNot Available
Chemical FormulaC6H6
IUPAC name
InChI IdentifierInChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChI KeyUHOVQNZJYSORNB-UHFFFAOYSA-N
Isomeric SMILESC1=CC=CC=C1
Average Molecular Weight78.1118
Monoisotopic Molecular Weight78.046950192
Classification
ClassificationNot classified
Ontology
Physiological effect

Health effect:

Disposition

Source:

Route of exposure:

Biological location:

Role

Indirect biological role:

Environmental role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 92.26%; H 7.74%DFC
Melting PointMp 5.53°DFC
Boiling PointBp 80.8° (80.103°, 80.12°, 80.36°, 80.49°)DFC
Experimental Water Solubility1.79 mg/mL at 25 oCMAY,WE et al. (1983)
Experimental logP2.13HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.88DFC
Refractive Indexn20D 1.5014DFC
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MSNot Available
NMRNot Available
ChemSpider ID236
ChEMBL IDCHEMBL277500
KEGG Compound IDC01407
Pubchem Compound ID241
Pubchem Substance IDNot Available
ChEBI ID16716
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01505
CRC / DFC (Dictionary of Food Compounds) IDHMJ64-R:HMJ64-R
EAFUS ID300
Dr. Duke IDBENZENE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBNZ
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
insecticide24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects.DUKE
larvicideDUKE
pesticide25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).