ContaminantDB: Ramosetron hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:30:40 UTC

Update Date

2016-11-09 01:15:23 UTC

Accession Number

CHEM016409

Identification

Common Name

Ramosetron hydrochloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
YM 060	Kegg
Nasea	Kegg
Irribow	Kegg
Ramosetron	MeSH
5-((1-Methyl-3-indolyl)carbonyl)-4,5,6,7-tetrahydro-1H-benzimidazol	MeSH
Ramosetron hydrochloride	MeSH

Chemical Formula

C₁₇H₁₈ClN₃O

Average Molecular Mass

315.800 g/mol

Monoisotopic Mass

315.114 g/mol

CAS Registry Number

132907-72-3

IUPAC Name

(5R)-5-(1-methyl-1H-indole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride

Traditional Name

(5R)-5-(1-methylindole-3-carbonyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole hydrochloride

SMILES

Cl.CN1C=C(C(=O)[C@@H]2CCC3=C(C2)N=CN3)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C17H17N3O.ClH/c1-20-9-13(12-4-2-3-5-16(12)20)17(21)11-6-7-14-15(8-11)19-10-18-14;/h2-5,9-11H,6-8H2,1H3,(H,18,19);1H/t11-;/m1./s1

InChI Key

XIXYTCLDXQRHJO-RFVHGSKJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-alkylindoles. N-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

N-alkylindoles

Direct Parent

N-alkylindoles

Alternative Parents

Substituents

N-alkylindole
Indole
Aryl ketone
Aryl alkyl ketone
N-methylpyrrole
Substituted pyrrole
Benzenoid
Vinylogous amide
Imidazole
Azole
Pyrrole
Heteroaromatic compound
Ketone
Azacycle
Hydrochloride
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.07 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	6.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.14 m³·mol⁻¹	ChemAxon
Polarizability	31.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-c20290c69a0e036d4c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0009000000-c20290c69a0e036d4c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0009000000-c20290c69a0e036d4c81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-e24305163740a78d7b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0009000000-e24305163740a78d7b10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0009000000-e24305163740a78d7b10	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

DBSALT001285

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

107999

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

Ramosetron hydrochloride (CHEM016409)

Structure for CHEM016409: Ramosetron hydrochloride