Acetaminophen metabolite 3-hydroxy-acetaminophen

CAT: 0127-BUP22933Size: 25 mgDry Ice: NoHazardous: No

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CAS Number

37519-14-5

Synonyms

3-Hydroxyacetaminophen

MDL Number

MFCD00871145

Purity

≥98%

Smiles

CC (=O) Nc1ccc (O) c (O) c1

Chemical Information

3-Hydroxyacetaminophen

microsomal metabolite of acetaminophen

CAS Number	37519-14-5
PubChem CID	161950
IUPAC Name	N-(3,4-dihydroxyphenyl)acetamide
Molecular Formula	C8H9NO3
Molecular Weight	167.16
XLogP	1.2
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	172

SMILES

CC(=O)NC1=CC(=C(C=C1)O)O

InChI

InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)

InChIKey

IPFBMHOMTSBTSU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 37519-14-5

CID: 161950

Formula: C8H9NO3

MW: 167.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	167.16
XLogP3	1.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	167.058243149
Monoisotopic Mass	167.058243149
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	172
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP18863-01	Acetaminophen
BIA1214-01	Acetaminophen
DE2089	Acetaminophen-D4
OR1037099	Acetaminophen-13C2,15N
PC110912-01	Iloperidone metabolite Hydroxy Iloperidone
BICL4227-01	Acetaminophen beta-D-glucuronide
BICL4004-01	Acetaminophen-O-beta-D-glucuronide, sodium salt
BUP13960-01	Methotrexate metabolite
BUP04687-01	Tetrabenazine Metabolite
PC1026931-01	Risperidone Metabolite

Catalog	Name
HY-G0004-01	Acetaminophen metabolite 3-hydroxy-acetaminophen
HY-G0004R-01	Acetaminophen metabolite 3-hydroxy-acetaminophen (Standard)
001108	Acetaminophen Acetate (Acetaminophen Impurity)
B3532-10000	Acetaminophen