Famotidine (CED0003506)

Record Information

Version

1.0

Creation Date

2016-05-22 03:41:03 UTC

Update Date

2026-08-24 16:02:11 UTC

Accession Number

CHEM016706

Identification

Common Name

Famotidine

Class

Small Molecule

Description

Famotidine is an organic compound with the formula C8H15N7O2S3 and an average molecular weight of 337.44 g/mol. Famotidine belongs to the thiazoles, a subclass of azoles within the organic compounds. In terms of biological activity, it acts as an antagonist of the Histamine H2 receptor (HRH2). The compound is found in or released from four recorded sources, including drinking water and water supply, electrical and electronic equipment such as antennas and amplifiers, and healthcare, pharmaceuticals and veterinary products, specifically drugs for acid related disorders. Recorded exposure routes for this substance include oral and intravenous administration.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

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

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0a4i-1900000000-2746e8b0a6fcc3a2f219	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0029000000-087ab7a1109f0568738d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-d8a9ef8fc58c0c705232	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0900000000-e245f325e8c6f31a5fd0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01q0-0940000000-116994867a4e2c649c00	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002b-0900000000-1c9889f5fc33443c7b3b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0005-0940000000-a2bd7381011d29592cea	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0090000000-10306158f008021f19a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0090000000-90a70a7303c968311864	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0090000000-ac0250ad61059e58f431	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0090000000-235724a37e50732fdf94	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0950000000-0c16a77af1ba782fa15a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-0950000000-02af106b93d1423b1342	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-54d54e89cec0ca385069	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01p9-0920000000-7f8e380e85832f355ad4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004l-9000000000-62cbecb8fe68f9ce1076	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-1900000000-1f38196cbed211237592	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002f-9000000000-8c1e87a4e2789ad9cc38	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0930000000-8fbb1d51e60a5c65f8bf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-1900000000-31dc5ebbab5c66547c35	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0290000000-f801e795e70bc1e5bebf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-2910000000-92421002ec94b7954f2c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-3910000000-b70382f12dd70371414e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9500000000-cc1f32d8c9a7ffea5130	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0007-9700000000-eaff359b8bb94f7b2ec0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-1900000000-51878ebec93a9f8fff52	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-0971000000-6ad5e0c559ca38063e73	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-0951000000-641bf5ac5ce6ad2e71ae	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0005-4900000000-533a36a733bc532e6e8e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-4a1b16e46f5c7ac4c46c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-052r-0900000000-196b0d023738bdb4abbd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0900000000-76bf202e24a339bcda2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-dd4320efcadc74fa0929	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9100000000-1091aa60a39cf3b3dbff	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0bt9-0900000000-04f5ac2b98e050ea72ef	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0002-3910000000-ea90b7d300a551d7aafc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-1590000000-273c5770fded5ae188f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002f-9000000000-415ebf9e47332176efe4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-1900000000-a3549b5cba47a8531a9a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-36333fc802c13199da53	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-08g0-2900000000-f7a2b289e653cb111ac3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-1591000000-ad51562ac652e14080bf	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dr-3900000000-a079b6d16bc01e485fc8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9100000000-9003aa12e1e246cfeffd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9200000000-26ab2fc29f9c58fb701e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3889000000-5f5680abbc4a8414dcfa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01pc-6950000000-cc539a86fd857e7bb3f9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0h2u-6900000000-6e578775790a16dc06b9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-4967000000-ce757fe05404080d91bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9540000000-c35d863d5070ca4d0f4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9100000000-a1ca1123193889d875ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0005-6900000000-2d91a1a01dd7694618ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9200000000-9fa5579399fe4ddb1232	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002f-9210000000-c166dfc9d6b5b85c3f66	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0094000000-f159d699d9b6b3a32169	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-0595000000-0f593ff567e9ab5b1c31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bti-1900000000-17e633e43b784cc5114e	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2276.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
242	Drugs for acid related disorders	Healthcare, pharmaceuticals & veterinary products	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available

Pathways

3 pathways

Famotidine Action Pathway

Famotidine H2 Anti-Histamine Action Pathway

Famotidine Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	145.033
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	52.3925
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	106.108
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	116.073
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	54.0274
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	75.0467
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	132.655
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	40.4037
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	57.7641
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	19.9294
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	52.3147
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	77.9271
Click to view 3D structure	Histamine H2 receptor	P47747	Cavia porcellus	Predicted (SEA)	9.49761
Click to view 3D structure	Carbonic anhydrase 3	P07451	Humans	Predicted (SEA)	16.7376
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q96FL8	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Deoxycytidine kinase	P43346	Mus musculus	Predicted (SEA)	37.8347
Click to view 3D structure	GMP synthase [glutamine-hydrolyzing]	Q3THK7	Mus musculus	Predicted (SEA)	274.73
Click to view 3D structure	AmpC	Q83TT7	Escherichia coli	Predicted (SEA)	14.0129
Click to view 3D structure	Complement C1s subcomponent	P09871	Humans	Predicted (SEA)	1215.62
Click to view 3D structure	Urokinase-type plasminogen activator	P04185	Sus scrofa	Predicted (SEA)	376.245
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	2282.62
Click to view 3D structure	Histamine H4 receptor	Q9H3N8	Humans	Predicted (SEA)	6399.91
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	2413.09
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	814.459
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	958.635