ContaminantDB: Ranitidine-N-oxide

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:17:04 UTC

Update Date

2016-10-28 10:04:14 UTC

Accession Number

CHEM021236

Identification

Common Name

Ranitidine-N-oxide

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
N,N-Dimethyl-1-[5-[2-[[(e)-1-(methylamino)-2-nitroethenyl]amino]ethylsulphanylmethyl]furan-2-yl]methanamine oxide	Generator
Ranitidine N-oxide hydrochloride	HMDB
Ranitidine N-oxide	HMDB

Chemical Formula

C₁₃H₂₂N₄O₄S

Average Molecular Mass

330.400 g/mol

Monoisotopic Mass

330.136 g/mol

CAS Registry Number

73857-20-2

IUPAC Name

N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

Traditional Name

N,N-dimethyl-1-(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methanamine oxide

SMILES

[H]\C(=C(\NC)NCCSCC1=CC=C(CN(C)(C)=O)O1)N(=O)=O

InChI Identifier

InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+

InChI Key

DFJVUWAHTQPQCV-MDWZMJQESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Trialkyl amine oxide
Furan
Organic nitro compound
C-nitro compound
Organic oxoazanium
N-oxide
Oxacycle
Thioether
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Secondary amine
Sulfenyl compound
Secondary aliphatic amine
Trisubstituted n-oxide
Organic nitrogen compound
Organic zwitterion
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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	0.029 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-0.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	18.06	ChemAxon
pKa (Strongest Basic)	3.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	97.2 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-3911000000-4b491fdc5039cf112239	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0059-0900000000-27e503bc835377ebbd1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0089-0189000000-efd651e71e41467ac957	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0059-0900000000-61ed473772151926a4c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004j-0900000000-f8a3590d95518f1d48cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0490000000-7e9f285889beca5f7df2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0920000000-9fb0e136fbccc08c80dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-004j-0900000000-df9aa285506edffedb0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-0390000000-485b398fce5bfc04a756	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0089-0189000000-3a875d5d2d26fb3a90e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-00di-0490000000-4519791f777c5c57bc27	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-1910000000-5210edea0f20e56e840b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0059-0900000000-ac9df472713791ec18d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0059-0900000000-04c52636e38611f6fae1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0089-0759000000-84bdfd546b486c355281	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0f8a-6900000000-0b10314e94f6b4064920	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0ugj-3900000000-434d7b6403689d148c26	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0059-1900000000-b821195984e59bf3cb28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-0009000000-fefd1ea0d9aba246cb17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0fc0-1900000000-7a711d2bc82f0beff7f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0915000000-a828c600f0c73f34d202	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fa9-0911000000-c423eda81346babbe221	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-2900000000-517fd7b5cdd93f24ab5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0908000000-8bb7e2aab1540c28a8a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-1900000000-574dc50ecf6e8668a59c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0296-5900000000-42ab03f33373bf4dde76	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

HMDB0242120

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

2298463

ChEBI ID

Not Available

PubChem Compound ID

3033888

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598.

Ranitidine-N-oxide (CHEM021236)

Structure for CHEM021236: Ranitidine-N-oxide