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Pyruvaldehyde - Compound Summary (CID 880)

An organic compound used often as a reagent in organic synthesis, as a flavoring agent, and in tanning. It has been demonstrated as an intermediate in the metabolism of acetone and its derivatives in isolated cell preparations, in various culture media, and in vivo in certain animals.


Drug and Chemical Information: (Total:1)         

  Chemical Classification
Organic Chemicals
      Aldehydes
            Glyoxal
                  Pyruvaldehyde


Safety and Toxicology

HSDB - Peer-reviewed summary of toxicity and biomedical effects

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

EINECS - European Inventory of Existing Commercial Chemical Substances

GENETOX - Genetic toxicology information

TOXLINE - Citations to the toxicological literature


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BioActivity Results:
Tested in BioAssays: All: 3   Active: 1   Inactive: 2
BioActivity Summary:
This Compound   with Similar Compounds

AID: 1201 Source: EPA DSSTox
DSSTox (DBPCAN) EPA Water Disinfection By-Products with Carcinogenicity Estimates

AID: 248 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model L1210 Leukemia (intraperitoneal) in B6D2F1 (BDF1) mice

AID: 179 Source: DTP/NCI
NCI AIDS Antiviral Assay


Depositor-Supplied Synonyms: (Total: 59)
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Properties Computed from Structure:
Molecular Weight72.06266 [g/mol]
Molecular FormulaC3H4O2
XLogP3-AA-0.4
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count1
Tautomer Count2
Exact Mass72.021129
MonoIsotopic Mass72.021129
Topological Polar Surface Area34.1
Heavy Atom Count5
Formal Charge0
Complexity55.9
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: 2-oxopropanal
Canonical SMILES: CC(=O)C=O
InChI: InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3
InChIKey: AIJULSRZWUXGPQ-UHFFFAOYSA-N


Compound Information:
CID 880   
Create Date: 2004-09-16

Related Compounds:
Same, Any Tautomers: 2 Links

Similar Compounds: 9 Links
Similar Conformers: 543 Links    View Conformers


Substance Information:
Substances:
    All: 78 Links
    Same structure: 31 Links
    Mixture: 47 Links

Category: [for same structure substances]
Biological Properties: 9 Links
   CambridgeSoft Corporation ( 1 )
SID 7992029 - External ID: 6599
   ChEBI ( 1 )
SID 8145726 - External ID: CHEBI:17158
   Comparative Toxicogenomics Database ( 1 )
SID 53790981 - External ID: D011765
   DiscoveryGate ( 1 )
SID 8150843 - External ID: 880
   DTP/NCI ( 2 )
SID 493005 - External ID: 626580
SID 119143 - External ID: 79019
   LeadScope ( 1 )
SID 11528732 - External ID: LS-139762
   NextBio ( 1 )
SID 50182604 - External ID: 880
   NIAID ( 1 )
SID 228444 - External ID: 132495

Chemical Reactions: 1 Link
   Comparative Toxicogenomics Database ( 1 )
SID 53790981 - External ID: D011765

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15321021 - External ID: 00046320

Metabolic Pathways: 4 Links
   BIND ( 1 )
SID 841795 - External ID: 1843
   BioCyc ( 1 )
SID 2945 - External ID: METHYL-GLYOXAL
   Comparative Toxicogenomics Database ( 1 )
SID 53790981 - External ID: D011765
   KEGG ( 1 )
SID 3827 - External ID: C00546

Physical Properties: 4 Links
   ChemExper Chemical Directory ( 1 )
SID 3137281 - External ID: sJP`@TfVd@@
   MP Biomedicals ( 1 )
SID 56369729 - External ID: 205387
   NIST ( 1 )
SID 10327932 - External ID: 3360114862
   NIST Chemistry WebBook ( 1 )
SID 10536063 - External ID: 3360114862

Protein 3D Structures: 1 Link
   SMID ( 1 )
SID 7890118 - External ID: PVL

Substance Vendors: 8 Links
   ChemExper Chemical Directory ( 1 )
SID 3137281 - External ID: sJP`@TfVd@@
   ChemSpider ( 2 )
SID 37336172 - External ID: 10607691
SID 24439239 - External ID: 857
   MP Biomedicals ( 1 )
SID 56369729 - External ID: 205387
   Sigma-Aldrich ( 3 )
SID 24885071 - External ID: 67028_FLUKA
SID 24896540 - External ID: M0252_SIGMA
SID 24901425 - External ID: W296902_ALDRICH
   ZINC ( 1 )
SID 12075416 - External ID: ZINC01532681

Theoretical Properties: 2 Links
   ChemDB ( 1 )
SID 5568782 - External ID: 3969327
   ZINC ( 1 )
SID 12075416 - External ID: ZINC01532681

Toxicology: 6 Links
   ChemIDplus ( 1 )
SID 149538 - External ID: 000078988
   Comparative Toxicogenomics Database ( 1 )
SID 53790981 - External ID: D011765
   EPA DSSTox ( 4 )
SID 48414820 - External ID: 21628
SID 56313834 - External ID: 48821
SID 56312073 - External ID: 53673
SID 57288600 - External ID: 57660

     

2D

3D

Compound ID880
Molecular Weight72.06266 [g/mol]
Molecular FormulaC3H4O2
XLogP3-AA-0.4
H-Bond Donor0
H-Bond Acceptor2


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