ContaminantDB: etodroxizine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:12:57 UTC

Update Date

2016-11-09 01:22:58 UTC

Accession Number

CHEM043735

Identification

Common Name

etodroxizine

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

Not Available

Chemical Formula

C₂₃H₃₁ClN₂O₃

Average Molecular Mass

418.960 g/mol

Monoisotopic Mass

418.202 g/mol

CAS Registry Number

17692-34-1

IUPAC Name

2-(2-{2-[4-({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)piperazin-1-yl]ethoxy}ethoxy)ethan-1-ol

Traditional Name

2-(2-{2-[4-({4'-chloro-[1,1'-biphenyl]-4-yl}methyl)piperazin-1-yl]ethoxy}ethoxy)ethanol

SMILES

OCCOCCOCCN1CCN(CC2=CC=C(C=C2)C2=CC=C(Cl)C=C2)CC1

InChI Identifier

InChI=1S/C23H31ClN2O3/c24-23-7-5-22(6-8-23)21-3-1-20(2-4-21)19-26-11-9-25(10-12-26)13-15-28-17-18-29-16-14-27/h1-8,27H,9-19H2

InChI Key

SIRRINZRCWSWJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Chlorinated biphenyls

Alternative Parents

Substituents

Chlorinated biphenyl
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
N-alkylpiperazine
Aralkylamine
Aryl chloride
Piperazine
Aryl halide
1,4-diazinane
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Amine
Organohalogen compound
Organochloride
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Primary 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	0.042 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.23	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	7.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	45.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	118.97 m³·mol⁻¹	ChemAxon
Polarizability	48.27 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	splash10-0gb9-1043900000-c6b4a93b0e8b90083712	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2093100000-0e831ed7098b28d2c160	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-3291000000-9ca8704af18412192290	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-2003900000-0e5fe4888ed090a7a97b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02tj-5139500000-f8b678fec81682d6f842	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9422000000-ccdf660337e1c4518ea3	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

104623

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

etodroxizine (CHEM043735)

Structure for CHEM043735: etodroxizine