ContaminantDB: Famotidine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:03 UTC

Update Date

2016-11-09 01:15:27 UTC

Accession Number

CHEM016706

Identification

Common Name

Famotidine

Class

Small Molecule

Description

Famotidine is a competitive histamine-2 (H2) receptor antagonist that works to inhibit gastric acid secretion. It is commonly used in gastrointestinal conditions related to acid secretion, such as gastric ulcers and gastroesophageal reflux disease (GERD), in adults and children. Compared to other H2 receptor antagonists, famotidine displays high selectivity towards this receptor; in a study consisting of healthy volunteers and patients with acid hypersecretory disease, famotidine was about 20 to 50 times more potent at inhibiting gastric acid secretion than and eight times more potent than on a weight basis. Famotidine is used in various over-the-counter and off-label uses. While oral formulations of famotidine are more commonly used, the intravenous solution of the drug is available for use in hospital settings.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulfamide	ChEBI
3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)propanimidamide	ChEBI
Famotidina	ChEBI
Famotidinum	ChEBI
N-Sulfamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide	ChEBI
Pepcid	ChEBI
Fluxid	Kegg
(1-Amino-3-(((2-((diaminomethylene)amino)-4-thiazolyl)methyl)thio)propylidene)sulphamide	Generator
3-(((2-((Aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulphonyl)propanimidamide	Generator
N-Sulphamoyl-3-((2-guanidinothiazol-4-yl)methylthio)propionamide	Generator
Gastridan	HMDB
Panalba	HMDB
Tamin	HMDB
Amfamox	HMDB
Antodine	HMDB
Apo-famotidine	HMDB
Apogastine	HMDB
Bestidine	HMDB
Blocacid	HMDB
Brolin	HMDB
Cepal	HMDB
Confobos	HMDB
Cronol	HMDB
Cuantin	HMDB
Famocid	HMDB
Famodar	HMDB
Famodil	HMDB
Famodin	HMDB
Famodine	HMDB
Famogard	HMDB
Famonit	HMDB
Famopsin	HMDB
Famos	HMDB
Famosan	HMDB
Famotal	HMDB
Famotep	HMDB
Famotin	HMDB
Famovane	HMDB
Famowal	HMDB
Gastridin	HMDB
Gastrion	HMDB
Gastro	HMDB
Gastrodomina	HMDB
Gastrofam	HMDB
Gastropen	HMDB
Gastrosidin	HMDB
Hacip	HMDB
Huberdina	HMDB
Ingastri	HMDB
Invigan	HMDB
Lecedil	HMDB
Logos	HMDB
Mensoma	HMDB
Midefam	HMDB
Mosul	HMDB
Motiax	HMDB
Muclox	HMDB
Mylanta ar	HMDB
Neocidine	HMDB
Nevofam	HMDB
Notidin	HMDB
Novo-famotidine	HMDB
Nulceran	HMDB
Nulcerin	HMDB
Pepcidin	HMDB
Pepcidin pepcidine	HMDB
Pepdine	HMDB
Pepdul	HMDB
Pepfamin	HMDB
Peptan	HMDB
Peptidin	HMDB
Purifam	HMDB
Quamatel	HMDB
Quamtel	HMDB
Renapepsa	HMDB
Restadin	HMDB
Rogasti	HMDB
Rubacina	HMDB
Tipodex	HMDB
Topcid	HMDB
Ulcatif	HMDB
Ulceprax	HMDB
Ulcofam	HMDB
Ulfagel	HMDB
Ulfam	HMDB
Ulfamid	HMDB
Ulfinol	HMDB
Ulgarine	HMDB
Vagostal	HMDB
Famotidine hydrochloride	HMDB

Chemical Formula

C₈H₁₅N₇O₂S₃

Average Molecular Mass

337.445 g/mol

Monoisotopic Mass

337.045 g/mol

CAS Registry Number

76824-35-6

IUPAC Name

3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl]-N'-sulfamoylpropanimidamide

Traditional Name

famotidine

SMILES

NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1

InChI Identifier

InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)

InChI Key

XUFQPHANEAPEMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

2,4-disubstituted thiazoles

Alternative Parents

Substituents

2,4-disubstituted 1,3-thiazole
Organic sulfuric acid or derivatives
Heteroaromatic compound
Guanidine
Amidine
Azacycle
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:4975 )
guanidines (CHEBI:4975 )
1,3-thiazole (CHEBI:4975 )

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	0.27 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-2	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	175.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	80.46 m³·mol⁻¹	ChemAxon
Polarizability	32.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0a4i-1900000000-2746e8b0a6fcc3a2f219	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-000i-0029000000-087ab7a1109f0568738d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-0udi-0900000000-d8a9ef8fc58c0c705232	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-000i-0900000000-e245f325e8c6f31a5fd0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-01q0-0940000000-116994867a4e2c649c00	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-002b-0900000000-1c9889f5fc33443c7b3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0005-0940000000-a2bd7381011d29592cea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0a4i-0090000000-10306158f008021f19a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-014i-0090000000-90a70a7303c968311864	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0090000000-ac0250ad61059e58f431	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-0002-0090000000-235724a37e50732fdf94	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4r-0950000000-0c16a77af1ba782fa15a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4r-0950000000-02af106b93d1423b1342	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-1900000000-54d54e89cec0ca385069	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-01p9-0920000000-7f8e380e85832f355ad4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004l-9000000000-62cbecb8fe68f9ce1076	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-1900000000-1f38196cbed211237592	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-002f-9000000000-8c1e87a4e2789ad9cc38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0930000000-8fbb1d51e60a5c65f8bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-052r-1900000000-31dc5ebbab5c66547c35	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3889000000-5f5680abbc4a8414dcfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01pc-6950000000-cc539a86fd857e7bb3f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0h2u-6900000000-6e578775790a16dc06b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-4967000000-ce757fe05404080d91bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9540000000-c35d863d5070ca4d0f4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9100000000-a1ca1123193889d875ae	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D 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

DB00927

HMDB ID

HMDB0001919

FooDB ID

FDB022737

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

2652

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

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

Famotidine (CHEM016706)

Structure for CHEM016706: Famotidine