ContaminantDB: 4-HYDROXYBENZOIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:09:21 UTC

Update Date

2016-11-09 01:09:39 UTC

Accession Number

CHEM006042

Identification

Common Name

4-HYDROXYBENZOIC ACID

Class

Small Molecule

Description

A monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-Carboxyphenol	ChEBI
p-HYDROXYBENZOIC ACID	ChEBI
p-Salicylic acid	ChEBI
Hydroxybenzoic acid	Kegg
Hydroxybenzenecarboxylic acid	Kegg
p-HYDROXYBENZOate	Generator
p-Salicylate	Generator
Hydroxybenzoate	Generator
Hydroxybenzenecarboxylate	Generator
4-Hydroxybenzoate	Generator
4-Hydroxy-benzoate	HMDB
4-Hydroxy-benzoesaeure	HMDB
4-Hydroxy-benzoic acid	HMDB
p-Carboxyphenol	HMDB
p-Hydroxy-benzoate	HMDB
p-Hydroxy-benzoic acid	HMDB
Paraben-acid	HMDB
4-Hydroxybenzoic acid, calcium salt	HMDB
4-Hydroxybenzoic acid, dilithium salt	HMDB
4-Hydroxybenzoic acid, disodium salt	HMDB
Para-hydroxybenzoic acid	HMDB
Sodium p-hydroxybenzoate tetrahydrate	HMDB
4-Hydroxybenzoic acid, copper(2+)(1:1) salt	HMDB
4-Hydroxybenzoic acid, dipotassium salt	HMDB
4-Hydroxybenzoic acid, monopotassium salt	HMDB
4-Hydroxybenzoic acid, monosodium salt	HMDB
4-Hydroxybenzoic acid, monosodium salt, 11C-labeled	HMDB
4-Hydroxybenzene carboxylic acid	HMDB
p-Hydroxyl benzoic acid	HMDB
4-Hydroxybenzoic acid	HMDB

Chemical Formula

C₇H₆O₃

Average Molecular Mass

138.122 g/mol

Monoisotopic Mass

138.032 g/mol

CAS Registry Number

99-96-7

IUPAC Name

4-hydroxybenzoic acid

Traditional Name

P-hydroxybenzoic acid

SMILES

OC(=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

InChI Key

FJKROLUGYXJWQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hydroxybenzoic acid derivatives

Alternative Parents

Substituents

Hydroxybenzoic acid
Benzoic acid
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

monohydroxybenzoic acid (CHEBI:30763 )

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	11.9 g/L	ALOGPS
logP	1.58	ALOGPS
logP	1.33	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.38	ChemAxon
pKa (Strongest Basic)	-6.1	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	1	ChemAxon
Refractivity	35.3 m³·mol⁻¹	ChemAxon
Polarizability	12.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-01b9-0490000000-89473836b0071542185e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-00xu-2890000000-dd5367ba838ccd5b29d8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-00di-9540000000-11db590137f79b7a32bf	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00xu-3890000000-7e553522b6ec5c075e25	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-5900000000-9b1d88421f1e1ded16f9	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9700000000-a9bb4b71d8b23a56ca67	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0079-6900000000-617d58eb059c1e918ca0	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-4900000000-97bfa38b0d6bc152d470	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00dr-7900000000-290af590b1fc44a86969	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01b9-0490000000-d6001fb50397705d3e0b	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-01b9-0490000000-89473836b0071542185e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00xu-2890000000-dd5367ba838ccd5b29d8	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9540000000-11db590137f79b7a32bf	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00xu-3890000000-7e553522b6ec5c075e25	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00xu-2980000000-0ba0ea7d63bd7fff3b22	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-5900000000-fcde26d72ca8445dff7e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00xu-7950000000-cc553d409cc2a872749d	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 - Quattro_QQQ 10V, Negative (Annotated)	splash10-000f-9400000000-9fb9f8fbd7cf90a88604	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)	splash10-0006-9000000000-f5d09d09184f72ec3bd7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)	splash10-0006-9000000000-d31cea608d0764edf5d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-68) , Positive	splash10-00dr-5900000000-9b1d88421f1e1ded16f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-60) , Positive	splash10-00di-9700000000-3ac766249fee4c68b8f4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0079-6900000000-4e15a4102e0b3bc8ddce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0a4r-9800000000-9e7208bfb79f9cca336b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0a4i-9000000000-1ed6d8123d44d126ed64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-9000000000-63a0e9c65e315bb89281	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0a4i-9000000000-a8befcaa45eced4a9a51	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4i-9000000000-26788d399f2b459abc21	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0072-6900000000-ba06f5c422d59cd10cea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Positive	splash10-0002-9100000000-193fd4eb0cf324fb3abc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-0006-9200000000-c834f7be13341f3e19b8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Positive	splash10-00di-0900000000-4f58e660923e896589a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4r-9800000000-9e7208bfb79f9cca336b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-1ed6d8123d44d126ed64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-e80d9637393e63e2d07c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-a8befcaa45eced4a9a51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0900000000-6351b89d53d1742a1fbb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-1900000000-bdd873f3d1dc0f2af556	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00fu-9400000000-37262c1edda5dec21a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3900000000-fcd512c9827982e7c9aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-9600000000-36013030005316a50fab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-5efa05442f95e2900559	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dr-6900000000-71548845dbf99346758d	Spectrum
1D NMR	1H 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
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
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum