ContaminantDB: 3-(3-Hydroxyphenyl)propanoic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:08:26 UTC

Update Date

2016-11-09 01:17:19 UTC

Accession Number

CHEM021619

Identification

Common Name

3-(3-Hydroxyphenyl)propanoic acid

Class

Small Molecule

Description

A monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(3-Hydroxy-phenyl)-propanoic acid	ChEBI
3-(m-Hydroxyphenyl)propionic acid	ChEBI
beta-(m-Hydroxyphenyl)propionic acid	ChEBI
Dihydro-3-coumaric acid	ChEBI
3-Hydroxyphenylpropanoate	Kegg
3-(3-Hydroxyphenyl)propanoate	Kegg
3-(3-Hydroxy-phenyl)-propanoate	Generator
3-(3-Hydroxyphenyl)propionate	Generator
3-(m-Hydroxyphenyl)propionate	Generator
b-(m-Hydroxyphenyl)propionate	Generator
b-(m-Hydroxyphenyl)propionic acid	Generator
beta-(m-Hydroxyphenyl)propionate	Generator
Β-(m-hydroxyphenyl)propionate	Generator
Β-(m-hydroxyphenyl)propionic acid	Generator
Dihydro-3-coumarate	Generator
3-Hydroxyphenylpropanoic acid	Generator
3-(3-Hydroxy-phenyl)-propionic acid	HMDB
3-Hydroxybenzenepropanoate	HMDB
3-Hydroxybenzenepropanoic acid	HMDB
3-Hydroxydihydrocinnamate	HMDB
3-Hydroxydihydrocinnamic acid	HMDB
3-Hydroxyhydrocinnamic acid	HMDB
3-Hydroxyphenylpropionate	HMDB
3-Hydroxyphenylpropionic acid	HMDB
b-(3-Hydroxyphenyl)propionate	HMDB
b-(3-Hydroxyphenyl)propionic acid	HMDB
beta-(3-Hydroxyphenyl)propionate	HMDB
beta-(3-Hydroxyphenyl)propionic acid	HMDB
dihydro-m-Coumarate	HMDB
dihydro-m-Coumaric acid	HMDB, MeSH
m-Hydrocoumaric acid	HMDB
m-Hydroxy-hydrocinnamate	HMDB
m-Hydroxy-hydrocinnamic acid	HMDB
m-Hydroxyphenylpropionate	HMDB
m-Hydroxyphenylpropionic acid	HMDB, MeSH
dihydro-3-Coumaric acid, monosodium salt	MeSH, HMDB
3-(3'-Hydroxyphenyl)propanoic acid	HMDB
3-(3-Hydroxyphenyl)propanoic acid	HMDB

Chemical Formula

C₉H₁₀O₃

Average Molecular Mass

166.174 g/mol

Monoisotopic Mass

166.063 g/mol

CAS Registry Number

621-54-5

IUPAC Name

3-(3-hydroxyphenyl)propanoic acid

Traditional Name

3-hydroxyphenylpropionic acid

SMILES

OC(=O)CCC1=CC=CC(O)=C1

InChI Identifier

InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)

InChI Key

QVWAEZJXDYOKEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:1427 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.8 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.75	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.95 m³·mol⁻¹	ChemAxon
Polarizability	16.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01b9-1900000000-77779ae60312f591e17e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4l-0930000000-cb674deffe8e93afca7e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01b9-1900000000-77779ae60312f591e17e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0a4l-0930000000-cb674deffe8e93afca7e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fr-3900000000-df46f44d343adb6bf4be	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00g0-9660000000-4030a1092b3837900ee3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-0ef65243a7fdde063c52	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0avi-0900000000-f9b9f6b52e9e50218f53	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0avi-0900000000-de2d8585bc952e840460	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-3900000000-a0c560a0e53e97f29b2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-4a45085593200cc6c7d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006t-1900000000-ac287061b5cdcc1f846b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f96-9400000000-1e275b3ba45b8048aa13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-ec17e3f1692cb9469beb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ba-0900000000-4407c82bb7a72d9feb58	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00r5-4900000000-2b7cd80f8f959113fe79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-0d7421595c1a4fe8a25e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-efb21a9dd58f39dfcf57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9300000000-258065f574b3915c0ac3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00xs-0900000000-3e37174dd2fc252c5cd1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-d6e289e9f660ec643659	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3900000000-8e0c82231fc0135fc3cc	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum