ChemFOnt: Showing chemical card for 4-hydroxy-3-nitrophenylacetate (CFc000042815)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:31 UTC

Chemfont ID

CFc000042815

Molecule Identification

Common Name

4-hydroxy-3-nitrophenylacetate

Definition

1661

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-HYDROXY-3-nitrophenyl)acetIC ACID	ChEBI
4-Hydroxy-3-nitrophenylacetic acid	ChEBI
NO2hpa	ChEBI
2-(4-HYDROXY-3-nitrophenyl)acetate	Generator
NP-Hapten	HMDB
Hapten NP	HMDB
(4-Hydroxy-3-nitrophenyl)acetyl	HMDB
4-Hydroxy-3-nitrophenylacetyl	HMDB
3-Nitro-4-hydroxyphenylacetic acid	HMDB
4-OHNOPHAX	HMDB
4-Hydroxy-3-nitrophenyl acetyl	HMDB
4-Hydroxy-5-nitrophenyl acetic acid	HMDB
4-Hydroxy-3-nitrophenylacetate	Generator

Chemical Formula

C₈H₇NO₅

Average Molecular Weight

197.1449

Monoisotopic Molecular Weight

197.032422339

IUPAC Name

2-(4-hydroxy-3-nitrophenyl)acetic acid

Traditional Name

(4-hydroxy-3-nitrophenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

InChI Key

QBHBHOSRLDPIHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Nitrophenol
Nitrobenzene
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:546274 )

Functional Ontology

Not Available

Urine (PMID: 12797864)

Non-excretory biofluid

Biofluid or Excreta

Saliva (PMID: 11997029)

Source

Exogenous

Exogenous (HMDB: HMDB0062403)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.86 g/L	ALOGPS
logP	2.01	ALOGPS
logP	1.25	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.67 m³·mol⁻¹	ChemAxon
Polarizability	17.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062403

DrugBank ID

DB08294

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

447364

PDB ID

NPA

ChEBI ID

546274

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-hydroxy-3-nitrophenylacetate (CFc000042815)

MOL for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

3D MOL for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

3D SDF for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

3D-SDF for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

PDB for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

3D PDB for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

SMILES for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

INCHI for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

Structure for CFc000042815 (4-hydroxy-3-nitrophenylacetate)

3D Structure for CFc000042815 (4-hydroxy-3-nitrophenylacetate)