ContaminantDB: Clorophene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (17)XML

Record Information

Version

1.0

Creation Date

2013-04-25 07:56:50 UTC

Update Date

2026-04-16 22:23:05 UTC

Accession Number

CHEM002775

Identification

Common Name

Clorophene

Class

Small Molecule

Description

Clorophene is used as an antiseptic agent and a disinfectant in hospitals and restaurants.

Contaminant Sources

Cosmetic Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Disinfectant
Household Toxin
Organic Compound
Organochloride
Synthetic Compound

Chemical Structure

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

Synonyms

Value	Source
Santophen 1	Kegg
Orthosan	MeSH
Chlorofene	MeSH
Chlorophene	MeSH
Clorofene	MeSH
Clorophene potassium salt	MeSH
Clorophene sodium salt	MeSH
O-Benzyl-p-chlorophenol	MeSH
Ortho-benzyl-para-chlorophenol	MeSH

Chemical Formula

C₁₃H₁₁ClO

Average Molecular Mass

218.679 g/mol

Monoisotopic Mass

218.050 g/mol

CAS Registry Number

120-32-1

IUPAC Name

2-benzyl-4-chlorophenol

Traditional Name

chlorophene

SMILES

OC1=C(CC2=CC=CC=C2)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2

InChI Key

NCKMMSIFQUPKCK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
4-chlorophenol
4-halophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

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

Solid

Appearance

White powder.

Experimental Properties

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

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	4.14	ALOGPS
logP	4.37	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.58 m³·mol⁻¹	ChemAxon
Polarizability	22.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-00l6-4950000000-a9e86ca0b42dd0d5bb03	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 (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0udi-0900000000-0bce348ca173a2a987aa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0gb9-0690000000-81995370e5b5d30e4329	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-014i-0090000000-59e3da96a08b61317bd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-001i-0900000000-ef249f74bd71d5f5ba56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0159-0790000000-054cd4f01295951633b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-014i-0090000000-97449bc995147157a150	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0190000000-ffed4b5e148b44971ca2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-0a5af1eb21c4ac76170a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0udi-0930000000-04f74c0455e58197472e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0gb9-0690000000-80d31c46622c846981bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0090000000-63feab1bd3ad5027e819	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0udi-0920000000-04f74c0455e58197472e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0490000000-b03c546b0c28437b0458	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-0090000000-48bdd727af13b88f9c89	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-0090000000-3c8a557484d31d6e8b66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-e9f14d7b1173236cf352	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-5590000000-15f41b2f04b413dd96fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-845fd2dce3c0194c76fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-78e47201eda4bbfed4af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0390000000-3354609a359228e837e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4900000000-0744db60d6f184a9cabe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-312f084adacba633bd10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-1920000000-ec20b16dfc20bf502d29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9500000000-8ec82eca1b3b8ed958c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-86f3c7abe289e2906eb9	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-015c-4930000000-8beb831170fd475533c0	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

AR binding was observed for clorophene, which were both associated with delays in sexual development and decrements in reproductive performance.

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Clorophene is used as an antiseptic agent and a disinfectant in hospitals and restaurants.

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

HMDB0245035

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

8118

ChEBI ID

Not Available

PubChem Compound ID

8425

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

Clorophene (CHEM002775)

Structure for CHEM002775: Clorophene