ContaminantDB: Viminol

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:27:50 UTC

Update Date

2016-11-09 01:23:01 UTC

Accession Number

CHEM043940

Identification

Common Name

Viminol

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Viminol, 1alphas-(alphar(r,s*))-isomer	MeSH
Viminol, alphar-(alphar(s,s*))-isomer	MeSH
Viminol, alphar-(alphar(r,s*))-isomer	MeSH
Diviminol	MeSH
Viminol, alphas-(alphar(r,r*))-isomer	MeSH
Viminol, alphas-(alphar(s,s*))-isomer	MeSH
1-(1-(2-Chlorobenzyl)-2-pyrrolyl)-2-(di-sec-butylamino)ethanol	MeSH
Viminol, alphar(r,s*)-isomer	MeSH

Chemical Formula

C₂₁H₃₁ClN₂O

Average Molecular Mass

362.940 g/mol

Monoisotopic Mass

362.212 g/mol

CAS Registry Number

21363-18-8

IUPAC Name

2-[bis(butan-2-yl)amino]-1-{1-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}ethan-1-ol

Traditional Name

viminol

SMILES

CCC(C)N(CC(O)C1=CC=CN1CC1=CC=CC=C1Cl)C(C)CC

InChI Identifier

InChI=1S/C21H31ClN2O/c1-5-16(3)24(17(4)6-2)15-21(25)20-12-9-13-23(20)14-18-10-7-8-11-19(18)22/h7-13,16-17,21,25H,5-6,14-15H2,1-4H3

InChI Key

ZILPIBYANAFGMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aralkylamine
Aryl chloride
Aryl halide
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Secondary alcohol
Organoheterocyclic compound
Azacycle
Aromatic alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Amine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0086 g/L	ALOGPS
logP	5.39	ALOGPS
logP	5.43	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.4 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	106.9 m³·mol⁻¹	ChemAxon
Polarizability	40.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	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	splash10-00fu-4942000000-a83eef684f3f7b649eb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-0009000000-741a53b8c104119536fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0btd-6649000000-be1bc839beb167cc9794	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9420000000-6290cce579b29b3b1318	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0109000000-80e9f4f3f394433f3d6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-0729000000-6160acc71928aedba5b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-6911000000-7d39fb53be9d6d63ea60	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

DB13353

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

Viminol

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

65697

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

Viminol (CHEM043940)

Structure for CHEM043940: Viminol