ContaminantDB: Isopropanolamine dodecylbenzene sulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:49:58 UTC

Update Date

2016-11-09 01:09:22 UTC

Accession Number

CHEM004544

Identification

Common Name

Isopropanolamine dodecylbenzene sulfonate

Class

Small Molecule

Description

A 1-aminopropan-2-ol that has R-configuration.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R)-(-)-2-Hydroxypropylamine	ChEBI
(2R)-(-)-Hydroxypropylamine	ChEBI
(R)-(-)-1-Amino-2-propanol	ChEBI
(R)-(-)-1-Aminopropan-2-ol	ChEBI
(R)-1-Amino-2-propanol	ChEBI
(R)-1-Aminopropan-2-ol	ChEBI

Chemical Formula

C₃H₉NO

Average Molecular Mass

75.111 g/mol

Monoisotopic Mass

75.068 g/mol

CAS Registry Number

42504-46-1

IUPAC Name

(2R)-1-aminopropan-2-ol

Traditional Name

(R)-1-amino-2-propanol

SMILES

C[C@@H](O)CN

InChI Identifier

InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1

InChI Key

HXKKHQJGJAFBHI-GSVOUGTGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

1,2-aminoalcohols

Alternative Parents

Substituents

Secondary alcohol
1,2-aminoalcohol
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Primary aliphatic amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-aminopropan-2-ol (CHEBI:15675 )
Biogenic amines (C03194 )

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	746 g/L	ALOGPS
logP	-1	ALOGPS
logP	-0.9	ChemAxon
logS	1	ALOGPS
pKa (Strongest Acidic)	15.3	ChemAxon
pKa (Strongest Basic)	9.6	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	1	ChemAxon
Refractivity	20.63 m³·mol⁻¹	ChemAxon
Polarizability	8.45 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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 (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-9000000000-dea2038b0b9ebe7777dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-51dd69813835b5c90c73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7f10c99e5f4a4431b1d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-eeb2dfa908190bcd7e33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-c73cd4014da83871d926	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-8222e8ebfd2a0175f92b	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

15675

PubChem Compound ID

439938

Kegg Compound ID

C03194

YMDB ID

Not Available

ECMDB ID

M2MDB004706

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Isopropanolamine dodecylbenzene sulfonate (CHEM004544)

Structure for CHEM004544: Isopropanolamine dodecylbenzene sulfonate