ContaminantDB: Trityl-losartan

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:31:43 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043012

Identification

Common Name

Trityl-losartan

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₁H₃₇ClN₆O

Average Molecular Mass

665.240 g/mol

Monoisotopic Mass

664.272 g/mol

CAS Registry Number

133909-99-6

IUPAC Name

[2-butyl-4-chloro-1-({2'-[2-(triphenylmethyl)-2H-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)-1H-imidazol-5-yl]methanol

Traditional Name

[2-butyl-5-chloro-3-({2'-[2-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]-[1,1'-biphenyl]-4-yl}methyl)imidazol-4-yl]methanol

SMILES

CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN(N=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3

InChI Key

QQPGGBNMTNDKEY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Biphenyl
Phenyltetrazole
1,2,4,5-tetrasubstituted imidazole
Aryl chloride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Tetrazole
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Primary alcohol
Aromatic alcohol
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
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	0.00032 g/L	ALOGPS
logP	7.73	ALOGPS
logP	10.36	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	4.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.65 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.12 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-014j-0025109000-5a5fc49d0e38768de492	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01rx-0339403000-2100bd10446c6027b9d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-3945000000-f666f3a6df01d593b070	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000009000-260ec6a3a9308c721636	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-053l-0000029000-109d763b343b837e1e18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-053r-3792100000-c5b3b2030d701da14cb5	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

10865273

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

Trityl-losartan (CHEM043012)

Structure for CHEM043012: Trityl-losartan