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omega-hydroxyacetophenone - Substance Summary (SID 9398)


Drug and Chemical Information: (Total:1)         

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Data Source:   
Depositor: KEGG
External ID: C07189

Depositor-Supplied Synonyms: (Total: 4)
Sort:
2-Hydroxyacetophenone
omega-Hydroxyacetophenone
C07189
582-24-1


Properties Computed from Structure:
Molecular Weight136.14792 [g/mol]
Molecular FormulaC8H8O2
XLogP31.1
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count2
Tautomer Count3
Exact Mass136.05243
MonoIsotopic Mass136.05243
Topological Polar Surface Area37.3
Heavy Atom Count10
Formal Charge0
Complexity114
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-hydroxy-1-phenylethanone
Canonical SMILES: C1=CC=C(C=C1)C(=O)CO
InChI: InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2
InChIKey: ZWVHTXAYIKBMEE-UHFFFAOYSA-N


Substance Information:
SID 9398   
Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 68490   
Create Date: 2005-03-26

Related Substances:
Same: 17 Links
Same, Any Tautomers: 26 Links

Similar Substances: 851 Links


Depositor-Supplied Comments:
CAS: 582-24-1
3DMET: B01075
Is a reactant or product of enzyme EC 1.14.12.12
     
Compound Displayed

2D

3D
Compound ID68490
Molecular Weight136.14792 [g/mol]
Molecular FormulaC8H8O2
XLogP31.1
H-Bond Donor1
H-Bond Acceptor2


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