ContaminantDB: Homovanillic acid sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:35:20 UTC

Update Date

2016-11-09 01:17:30 UTC

Accession Number

CHEM022449

Identification

Common Name

Homovanillic acid sulfate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Homovanillate sulfate	Generator
Homovanillate sulphate	Generator
Homovanillic acid sulfuric acid	Generator
Homovanillic acid sulphuric acid	Generator
3-Methoxy-4-(sulfooxy)-benzeneacetic acid	HMDB
4-Sulfooxy-3-methoxy-benzeneacetic acid	HMDB
4-Sulfooxy-3-methoxyphenylacetic acid	HMDB
2-[3-Methoxy-4-(sulfooxy)phenyl]acetate	Generator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetate	Generator, HMDB, HMDB, HMDB, HMDB
2-[3-Methoxy-4-(sulphooxy)phenyl]acetic acid	Generator, HMDB, HMDB, HMDB, HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulfate	HMDB
(4-Hydroxy-3-methoxyphenyl)acetic acid sulphate	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulfate	HMDB
3'-Methoxy-4'-hydroxyphenylacetic acid sulphate	HMDB
3-Methoxy-4-(sulfooxy)benzeneacetic acid	HMDB
3-Methoxy-4-hydroxyphenylacetic acid sulfate	HMDB
3-Methoxy-4-hydroxyphenylacetic acid sulphate	HMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulfate	HMDB
3’-Methoxy-4’-hydroxyphenylacetic acid sulphate	HMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulfate	HMDB
4-Hydroxy-3-methoxybenzeneacetic acid sulphate	HMDB
Homovanillic acid sulfate	HMDB
Homovanillic acid sulphate	HMDB
Vanilacetic acid sulfate	HMDB
Vanilacetic acid sulphate	HMDB

Chemical Formula

C₉H₁₀O₇S

Average Molecular Mass

262.237 g/mol

Monoisotopic Mass

262.015 g/mol

CAS Registry Number

38339-06-9

IUPAC Name

2-[3-methoxy-4-(sulfooxy)phenyl]acetic acid

Traditional Name

[3-methoxy-4-(sulfooxy)phenyl]acetic acid

SMILES

COC1=CC(CC(O)=O)=CC=C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)

InChI Key

IACOAKYXFIWAQN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Arylsulfates

Direct Parent

Phenylsulfates

Alternative Parents

Substituents

Phenylsulfate
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	1.34 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	0.67	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.8 m³·mol⁻¹	ChemAxon
Polarizability	23.02 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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00li-2960000000-3e8a7404fa35b7a77660	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ri-9362000000-4893c9646094364efedd	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03e9-0790000000-e6e9d93180cee7d07fcd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0390000000-f1a5115492092eb235c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0079-0900000000-bddc3ba4d1e9b440a723	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-008i-0900000000-8e5d27234edb77afd71b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-00g0-4900000000-f6acae257ace3eb3d5bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0090000000-1d06fa113f1ff1ee2588	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pk-1790000000-4d554bbddf1c0503529f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1000-9730000000-a7194a181066373289c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0090000000-bceaa777b7de01af3cc3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02u9-0950000000-41f58f9369ec5003dd04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015i-2900000000-e046a6eb6fb218759bb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0290000000-204482f95d98240567df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9040000000-6967ab8ee763d015f760	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-d917faf107a642e9bb88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xs-0190000000-e9e346f7d9281d68d96d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-0920000000-c83e50c1065591ab26d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-17a801cc6c3d60515739	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0011719

FooDB ID

FDB028403

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

21896746

ChEBI ID

88405

PubChem Compound ID

29981063

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Homovanillic acid sulfate (CHEM022449)

Structure for CHEM022449: Homovanillic acid sulfate