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3-Hydroxyhippuric acid

CAT: 0926-FH75079-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FH75079-02Size:100 mg
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CAS Number
1637-75-8
MDL Number
MFCD09044170
Smiles
C1=CC (=CC (=C1) O) C (=O) NCC (=O) O
Molecular Formula
C9H9NO4
Molecular Weight
195.17 g/mol
Controlled
No

Chemical Information

3-Hydroxyhippuric Acid

M-hydroxyhippuric acid is an N-acylglycine that is hippuric acid (N-benzoylglycine) substituted at position 3 on the phenyl ring by a hydroxy group. It has a role as a metabolite. It is a N-acylglycine and a member of phenols. It is functionally related to a N-benzoylglycine. It is a conjugate acid of a m-hydroxyhippurate.

CAS Number1637-75-8
PubChem CID450268
IUPAC Name2-[(3-hydroxybenzoyl)amino]acetic acid
Molecular FormulaC9H9NO4
Molecular Weight195.17
XLogP0
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity229
SMILES
C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
InChI
InChI=1S/C9H9NO4/c11-7-3-1-2-6(4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)
InChIKey
XDOFWFNMYJRHEW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Hydroxyhippuric Acid
CAS: 1637-75-8
CID: 450268
Formula: C9H9NO4
MW: 195.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.17
XLogP30
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass195.05315777
Monoisotopic Mass195.05315777
Topological Polar Surface Area86.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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