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Benzene - Compound Summary (CID 241)

Toxic, volatile, flammable liquid hydrocarbon byproduct of coal distillation. It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. Benzene causes central nervous system damage acutely and bone marrow damage chronically and is carcinogenic. It was formerly used as parasiticide.


Drug and Chemical Information: (Total:6)         Display: Next 1 | All

  Chemical Classification
Organic Chemicals
      Hydrocarbons
            Hydrocarbons, Cyclic
                  Hydrocarbons, Aromatic
                        Benzene


Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

NIOSH Pocket Guide - NIOSH Material Data Safety Sheets

NIOSH ICSC - NIOSH International Chemical Safety Cards

NJ-HSFS - New Jersey Material Data Safety Sheets

ATSDR PHSs - Toxicological profile: frequently asked questions

ATSDR ToxFAQs - Toxicological profile: frequently asked questions for consumers

CCRIS - Carcinogenicity, tumor promotion, tumor inhibition, and mutagenicity tests

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

Haz-Map - Occupational toxicology information

TOXLINE - Citations to the toxicological literature

ITER - Human health risk values

IRIS - EPA health risk and regulatory information

ClinicalTrials.gov - Registry of federal and private clinical trials

NTP DBS - Toxicological assay results

Household Products - Information on household products containing a chemical


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BioActivity Results:
Tested in BioAssays: All: 103   Active: 5   Inactive: 97
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1208 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary Rat Bioassay Results

AID: 1205 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary MultiCellCall Results

AID: 1199 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary Mouse Bioassay Results

AID: 1189 Source: EPA DSSTox
DSSTox (CPDBAS) Carcinogenic Potency Database Summary SingleCellCall Results

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Depositor-Supplied Synonyms: (Total: 264)
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Properties Computed from Structure:
Molecular Weight78.11184 [g/mol]
Molecular FormulaC6H6
XLogP32.1
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count0
Exact Mass78.04695
MonoIsotopic Mass78.04695
Topological Polar Surface Area0
Heavy Atom Count6
Formal Charge0
Complexity15.5
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: benzene
Canonical SMILES: C1=CC=CC=C1
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N


Compound Information:
CID 241   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 10 Links

Similar Compounds: 432 Links
Similar Conformers: 5112 Links    View Conformers


Substance Information:
Substances:
    All: 4878 Links
    Same structure: 244 Links
    Mixture: 4634 Links

Category: [for same structure substances]
Biological Properties: 10 Links
   ChEBI ( 1 )
SID 8144665 - External ID: CHEBI:16716
   Comparative Toxicogenomics Database ( 1 )
SID 53790444 - External ID: D001554
   DiscoveryGate ( 1 )
SID 8150525 - External ID: 241
   DTP/NCI ( 1 )
SID 112005 - External ID: 67315
   LeadScope ( 6 )   

Chemical Reactions: 1 Link
   Comparative Toxicogenomics Database ( 1 )
SID 53790444 - External ID: D001554

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15321034 - External ID: 00060657

Metabolic Pathways: 5 Links
   BioCyc ( 1 )
SID 2162 - External ID: BENZENE
   Comparative Toxicogenomics Database ( 1 )
SID 53790444 - External ID: D001554
   KEGG ( 2 )
SID 4596 - External ID: C01407
SID 17398262 - External ID: D05260
   UM-BBD ( 1 )
SID 14709548 - External ID: c0142

NIH Molecular Libraries: 4 Links
   NCGC ( 4 )
SID 17389168 - External ID: NCGC00090744-01
SID 17390025 - External ID: NCGC00090744-02
SID 26757302 - External ID: NCGC00163890-01
SID 26757303 - External ID: NCGC00163890-02

Physical Properties: 5 Links
   ChemExper Chemical Directory ( 1 )
SID 3136690 - External ID: sFp@DiTt@@@@
   MP Biomedicals ( 1 )
SID 51073835 - External ID: 204744
   NIST ( 1 )
SID 10360989 - External ID: 3645716267
   NIST Chemistry WebBook ( 1 )
SID 10533677 - External ID: 3645716267
   NMRShiftDB ( 1 )
SID 587088 - External ID: 7901

Protein 3D Structures: 15 Links
   MMDB ( 13 )   
   SMID ( 2 )
SID 7886288 - External ID: BNZ
SID 7890287 - External ID: RNG

Substance Vendors: 167 Links
   Ambinter ( 1 )
SID 48583429 - External ID: ST5214351
   ChemExper Chemical Directory ( 1 )
SID 3136690 - External ID: sFp@DiTt@@@@
   ChemSpider ( 152 )   
   MP Biomedicals ( 1 )
SID 51073835 - External ID: 204744
   Sigma-Aldrich ( 12 )   

Theoretical Properties: 1 Link
   ChemDB ( 1 )
SID 4714969 - External ID: 3969414

Toxicology: 33 Links
   ChemIDplus ( 9 )   
   Comparative Toxicogenomics Database ( 1 )
SID 53790444 - External ID: D001554
   EPA DSSTox ( 23 )   

     

2D

3D

Compound ID241
Molecular Weight78.11184 [g/mol]
Molecular FormulaC6H6
XLogP32.1
H-Bond Donor0
H-Bond Acceptor0


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