ContaminantDB: Phenylpropanolamine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:59:36 UTC

Update Date

2016-11-09 01:15:32 UTC

Accession Number

CHEM017179

Identification

Common Name

Phenylpropanolamine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Norephedrine	MeSH
Dexatrim	MeSH
Hydrochloride, phenylpropanolamine	MeSH
Triaminic DM	MeSH
Prolamine	MeSH
Phenylpropanolamine	MeSH
Propagest	MeSH
Fugoa depot	MeSH
Cathine	MeSH
Cathine hydrochloride	MeSH
Exponcit	MeSH
Fasupond	MeSH
Norpseudoephedrine	MeSH
Norpseudoephedrine hydrobromide	MeSH
Norpseudoephedrine hydrochloride	MeSH
Norpseudoephedrine hydrochloride, (+)-isomer	MeSH
Norpseudoephedrine hydrochloride, (r,s)-(+-)-isomer	MeSH
Norpseudoephedrine hydrochloride, (r,s)-isomer	MeSH
Norpseudoephedrine hydrochloride, (R-(r,r))-isomer	MeSH
Norpseudoephedrine hydrochloride, (S-(r,s))-isomer	MeSH
Norpseudoephedrine sulfate (2:1), (+)-isomer	MeSH
Norpseudoephedrine sulfate (2:1), (R-(r,r))-isomer	MeSH
Norpseudoephedrine sulfate, (R-(r,s))-isomer	MeSH
Norpseudoephedrine sulfate, (S-(r,r))-isomer	MeSH
Norpseudoephedrine tartrate, (S-(r,r))-(R-(r,r))-isomer	MeSH
Norpseudoephedrine, (-)-isomer	MeSH
Norpseudoephedrine, (r,r)-(+-)-isomer	MeSH
Norpseudoephedrine, (r,s)-isomer	MeSH
Norpseudoephedrine, (R-(r,s))-isomer	MeSH
Norpseudoephedrine, (S-(r,r))-isomer	MeSH
Norpseudoephedrine, (S-(r,s))-isomer	MeSH
Norpseudoephedrine, conjugate monoacid, (R-(r,s))-isomer	MeSH
Pseudonorephedrine	MeSH

Chemical Formula

C₉H₁₄ClNO

Average Molecular Mass

187.670 g/mol

Monoisotopic Mass

187.076 g/mol

CAS Registry Number

154-41-6

IUPAC Name

(1S,2R)-2-amino-1-phenylpropan-1-ol hydrochloride

Traditional Name

phenylpropanolamine hydrochloride

SMILES

Cl.[H][C@](C)(N)[C@@]([H])(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H13NO.ClH/c1-7(10)9(11)8-5-3-2-4-6-8;/h2-7,9,11H,10H2,1H3;1H/t7-,9-;/m1./s1

InChI Key

DYWNLSQWJMTVGJ-PRCZDLBKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Aralkylamine
1,2-aminoalcohol
Secondary alcohol
Organic nitrogen compound
Hydrochloride
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Primary amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
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	20.6 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.89	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	13.9	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.25 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.91 m³·mol⁻¹	ChemAxon
Polarizability	16.99 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-80b3e6242b4f36c14446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-80b3e6242b4f36c14446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0900000000-80b3e6242b4f36c14446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-ddc13436eb6b30a972fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-ddc13436eb6b30a972fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0900000000-ddc13436eb6b30a972fc	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

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

6433169

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

Phenylpropanolamine hydrochloride (CHEM017179)

Structure for CHEM017179: Phenylpropanolamine hydrochloride