ContaminantDB: o-(Chloromercuri)phenol

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:38:55 UTC

Update Date

2016-11-09 01:15:40 UTC

Accession Number

CHEM017794

Identification

Common Name

o-(Chloromercuri)phenol

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Curatin	MeSH
Ting	MeSH
Micoisdin	MeSH
NP 27	MeSH
Chlorisept	MeSH
Aftate	MeSH
Tinatox	MeSH
Breezee	MeSH
Genaspor	MeSH
NP-27	MeSH
Tonoftal	MeSH
Tinaderm	MeSH
Ony-clear	MeSH
Tinactin	MeSH
Sporiline	MeSH
Ony clear	MeSH
ZeaSorb	MeSH
Chinofungin	MeSH
Tineafax	MeSH
Tolnaftate	MeSH
Tolnaftat purder N	MeSH
Purder N, tolnaftat	MeSH
Essex brand OF tolnaftate	MeSH
Schering brand OF tolnaftate	MeSH
Schering-plough brand 1 OF tolnaftate	MeSH
Schering-plough brand 2 OF tolnaftate	MeSH
Tolnaftate schering brand	MeSH
Carter wallace brand OF tolnaftate	MeSH
Douglas brand OF tolnaftate	MeSH
Insight brand OF tolnaftate	MeSH
Zenith brand OF tolnaftate	MeSH
Bioglan brand OF tolnaftate	MeSH
Chinosol brand OF tolnaftate	MeSH
Isdin brand OF tolnaftate	MeSH
Tolnaftate douglas brand	MeSH
Pedinol brand 2 OF tolnaftate	MeSH
Pedinol brand 1 OF tolnaftate	MeSH
Stiefel brand OF tolnaftate	MeSH
Thompson brand OF tolnaftate	MeSH
Wernigerode brand OF tolnaftate	MeSH

Chemical Formula

C₆H₅ClHgO

Average Molecular Mass

329.150 g/mol

Monoisotopic Mass

329.974 g/mol

CAS Registry Number

90-03-9

IUPAC Name

mercury(1+) ion 2-oxidophenyl hydrochloride

Traditional Name

mercury(1+) ion 2-oxidophenyl hydrochloride

SMILES

Cl.[Hg+].[O-]C1=CC=CC=[C]1

InChI Identifier

InChI=1S/C6H5O.ClH.Hg/c7-6-4-2-1-3-5-6;;/h1-4,7H;1H;/q;;+1/p-1

InChI Key

GABVDWALKPAUEQ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Metal aryl
Monocyclic benzene moiety
Organic metal salt
Organic transition metal salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organometallic compound
Organomercurial-compound
Organic transition metal moeity
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	63.3 g/L	ALOGPS
logP	0.7	ALOGPS
logP	1.42	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	38.45 m³·mol⁻¹	ChemAxon
Polarizability	9.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6999

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

o-(Chloromercuri)phenol (CHEM017794)

Structure for CHEM017794: o-(Chloromercuri)phenol