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Homogentisic Acid

CAT: 0572-TRC-H593400-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H593400-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
451-13-8
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC(=O)Cc1cc(O)ccc1O
Molecular Formula
C8 H8 O4
Molecular Weight
168.15
InChI
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Additionnal Information
IUPAC name: 2-(2,5-dihydroxyphenyl)acetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Homogentisic Acid

Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a plant metabolite and a human metabolite. It is a member of hydroquinones and a dihydroxyphenylacetic acid. It is functionally related to a phenylacetic acid. It is a conjugate acid of a homogentisate.

CAS Number451-13-8
PubChem CID780
IUPAC Name2-(2,5-dihydroxyphenyl)acetic acid
Molecular FormulaC8H8O4
Molecular Weight168.15
XLogP0.5
Topological Polar Surface Area77.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity168
SMILES
C1=CC(=C(C=C1O)CC(=O)O)O
InChI
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
InChIKey
IGMNYECMUMZDDF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Homogentisic Acid
CAS: 451-13-8
CID: 780
Formula: C8H8O4
MW: 168.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.15
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass168.04225873
Monoisotopic Mass168.04225873
Topological Polar Surface Area77.8 Ų
Heavy Atom Count12
Formal Charge0
Complexity168
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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