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Acrolein - Substance Summary (SID 4646)


Drug and Chemical Information: (Total:1)         

  Chemical Classification
Organic Chemicals
      Aldehydes
            Acrolein


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Data Source:   

Depositor: KEGG
External ID: C01471

Depositor-Supplied Synonyms: (Total: 6)
Sort:
Acrylaldehyde
ACROLEIN
Propenal
Acrylic aldehyde
107-02-8
C01471


Properties Computed from Structure:
Molecular Weight56.06326 [g/mol]
Molecular FormulaC3H4O
XLogP30
H-Bond Donor0
H-Bond Acceptor1
Rotatable Bond Count1
Exact Mass56.026215
MonoIsotopic Mass56.026215
Topological Polar Surface Area17.1
Heavy Atom Count4
Formal Charge0
Complexity30.3
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: prop-2-enal
Canonical SMILES: C=CC=O
InChI: InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N


Substance Information:
SID 4646   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 7847   
Create Date: 2004-09-16

Related Substances:
Same: 37 Links
Same, Connectivity: 42 Links
Same, Any Tautomers: 46 Links

Similar Substances: 57 Links


Depositor-Supplied Comments:
CAS: 107-02-8
ChEBI: 15368
3DMET: B00297
Is a reactant or product of enzyme EC 1.1.1.54

     
Compound Displayed

2D

3D

Compound ID7847
Molecular Weight56.06326 [g/mol]
Molecular FormulaC3H4O
XLogP30
H-Bond Donor0
H-Bond Acceptor1


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