ContaminantDB: Bitertanol I

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:39:11 UTC

Update Date

2026-08-20 05:48:48 UTC

Accession Number

CHEM008139

Identification

Common Name

Bitertanol I

Class

Small Molecule

Description

A member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group.

Contaminant Sources

My Exposome Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
1-(4-Biphenylyloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanol	MeSH
Bitertanol	MeSH

Chemical Formula

C₂₀H₂₃N₃O₂

Average Molecular Mass

337.423 g/mol

Monoisotopic Mass

337.179 g/mol

CAS Registry Number

55179-31-2

IUPAC Name

3,3-dimethyl-1-(4-phenylphenoxy)-1-(1,2,4-triazol-1-yl)butan-2-ol

Traditional Name

1-{[1,1'-biphenyl]-4-yloxy}-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

SMILES

CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

InChI Identifier

InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

InChI Key

VGPIBGGRCVEHQZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Phenoxy compound
Phenol ether
Azole
Heteroaromatic compound
1,2,4-triazole
Secondary alcohol
Azacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:83851 )
secondary alcohol (CHEBI:83851 )
biphenyls (CHEBI:83851 )
triazoles (CHEBI:83851 )
Pesticides (C11258 )

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	0.021 g/L	ALOGPS
logP	3.65	ALOGPS
logP	4.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.18	ChemAxon
pKa (Strongest Basic)	1.97	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.17 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.67 m³·mol⁻¹	ChemAxon
Polarizability	37.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9024000000-9db552e51d434f112974	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9020000000-eef9da01c7dc1efb4bd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-9400000000-6e63717b4c81f2a43f7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-a6885350d53995006015	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9200000000-2978a036d550d65db3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9100000000-9e00d83f3e54391d538a	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

83851

PubChem Compound ID

91656

Kegg Compound ID

C11258

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Bitertanol I (CHEM008139)

Structure for CHEM008139: Bitertanol I