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citral - Substance Summary (SID 14720410)

Xref geranial: geraniol is also available; Xref neral: nerol is also available; vitamin A antagonist; oxygenated monoterpene; inhibits cytosolic dehydrogenases; structure


Drug and Chemical Information: (Total:1)         

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

TOXLINE - Citations to the toxicological literature

NTP DBS - Toxicological assay results


Literature

Literature Keyword Mining Tool



Data Source:   
Depositor: UM-BBD
External ID: c1044

Depositor-Supplied Synonyms: (Total: 17)
Display: Next 7 | All | Sort:
Citral
GERANIAL
geranal
geranialdehyde
Citral a
citral-b
cis-Citral
Lemarome n
NERAL
CITRAL NATURAL


Properties Computed from Structure:
Molecular Weight152.23344 [g/mol]
Molecular FormulaC10H16O
XLogP3-AA3
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count4
Exact Mass152.120115
MonoIsotopic Mass152.120115
Topological Polar Surface Area17.1
Heavy Atom Count11
Formal Charge0
Complexity171
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (2E)-3,7-dimethylocta-2,6-dienal
Canonical SMILES: CC(=CCCC(=CC=O)C)C
Isomeric SMILES: CC(=CCC/C(=C/C=O)/C)C
InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N


Substance Information:
SID 14720410   
Deposit Date: 2006-10-20
Modify Date: 2006-10-20

CID 638011   
Create Date: 2004-09-16

Related Substances:
Same: 46 Links
Same, Connectivity: 82 Links
Same, Stereochemistry: 54 Links
Same, Isotopes: 71 Links
Same, Any Tautomers: 100 Links

Similar Substances: 410 Links

     
Compound Displayed

2D

3D
Compound ID638011
Molecular Weight152.23344 [g/mol]
Molecular FormulaC10H16O
XLogP3-AA3
H-Bond Donor0
H-Bond Acceptor1


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