ContaminantDB: Phenoxybenzamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-20 16:10:39 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016011

Identification

Common Name

Phenoxybenzamine hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

IARC Carcinogens Group 2B
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dibenzyline	Kegg
Wellspring brand OF phenoxybenzamine hydrochloride	MeSH
Hydrochloride, phenoxybenzamine	MeSH
Dibenziran	MeSH
Dibenzylin	MeSH
Dibenzyran	MeSH
Dibenylene	MeSH
Dibenyline	MeSH
Goldshield brand OF phenoxybenzamine hydrochloride	MeSH
Link brand OF phenoxybenzamine hydrochloride	MeSH
Phenoxybenzamine	MeSH
Esparma brand OF phenoxybenzamine hydrochloride	MeSH
Phenoxybenzamine hydrochloride	MeSH

Chemical Formula

C₁₈H₂₃Cl₂NO

Average Molecular Mass

340.287 g/mol

Monoisotopic Mass

339.116 g/mol

CAS Registry Number

63-92-3

IUPAC Name

benzyl(2-chloroethyl)(1-phenoxypropan-2-yl)amine hydrochloride

Traditional Name

phenoxybenzamine hydrochloride

SMILES

Cl.CC(COC1=CC=CC=C1)N(CCCl)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H

InChI Key

VBCPVIWPDJVHAN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
Phenol ether
Phenylmethylamine
Phenoxy compound
Alkyl aryl ether
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Ether
Organic nitrogen compound
Alkyl halide
Alkyl chloride
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrochloride
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:8078 )

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	0.01 g/L	ALOGPS
logP	4.26	ALOGPS
logP	4.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.92 m³·mol⁻¹	ChemAxon
Polarizability	34.08 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-c5cdc80fb40e221db904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-c5cdc80fb40e221db904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0009000000-c5cdc80fb40e221db904	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0009000000-35853465ef566811c485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0009000000-35853465ef566811c485	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0009000000-35853465ef566811c485	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

DBSALT000480

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

6141

Kegg Compound ID

C07436

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phenoxybenzamine hydrochloride (CHEM016011)

Structure for CHEM016011: Phenoxybenzamine hydrochloride