ContaminantDB: Octadecanoic acid, 9(or 10)-(sulfooxy)-, 1-methyl ester, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:18:17 UTC

Update Date

2016-11-09 01:14:51 UTC

Accession Number

CHEM013781

Identification

Common Name

Octadecanoic acid, 9(or 10)-(sulfooxy)-, 1-methyl ester, sodium salt

Class

Small Molecule

Description

Ranitidine is a commonly used drug, classified as a histamine H2-receptor antagonist, and belongs to the same drug class as and . This drug helps to prevent and treat gastric-acid associated conditions, including ulcers, because of its ability to decrease gastric acid secretion. Ranitidine is often referred to as Zantac, and is available in various forms, including tablet, injection, and effervescent tablet preparations. The prevalence of GERD is thought to be 10-20% in western countries. Ranitidine has proven to be an effective treatment for relieving uncomfortable symptoms of gastric acid associated conditions and is therefore widely used in GERD and other gastric-acid related conditions.

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Ranitidina	ChEBI
Ranitidinum	ChEBI
2-(Benzhydryloxy)-N,N-dimethylethylamine	HMDB
2-Diphenylmethoxy-N,N-demthylethanamine	HMDB
alpha-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
beta-Dimethylaminoethanol diphenylmethyl ether	HMDB
beta-Dimethylaminoethyl benzhydryl ether	HMDB
Difenhidramina	HMDB
Diphenhydraminum	HMDB
N-(2-(Diphenylmethoxy)ethyl)-N,N-dimethylamine	HMDB
O-Benzhydryldimethylaminoethanol	HMDB
Restamin	HMDB
a-(2-Dimethylaminoethoxy)diphenylmethane	HMDB
Α-(2-dimethylaminoethoxy)diphenylmethane	HMDB
b-Dimethylaminoethanol diphenylmethyl ether	HMDB
Β-dimethylaminoethanol diphenylmethyl ether	HMDB
b-Dimethylaminoethyl benzhydryl ether	HMDB
Β-dimethylaminoethyl benzhydryl ether	HMDB
Benadryl	HMDB
Dobacen	HMDB
Bendylate	HMDB
Dimedrolum	HMDB
Alledryl	HMDB
Allergan	HMDB
Allergina	HMDB
Benzantin	HMDB
Difenhydramine	HMDB
Dimedrol	HMDB
Dimethylamine benzhydryl ester	HMDB
Diphamine	HMDB
Diphantine	HMDB
Allerdryl	HMDB
Benzhydramine	HMDB
Benhydramin	HMDB
Diphenhydramine citrate (1:1)	HMDB
Diphenylhydramine	HMDB
2-Diphenylmethoxy-N,N-dimethylethylamine	HMDB
Benylin	HMDB
Diphenylhydramin	HMDB
Citrate, diphenhydramine	HMDB
Diphenhydramine citrate	HMDB
Diphenhydramine hydrochloride	HMDB
Dormin	HMDB
Hydrochloride, diphenhydramine	HMDB
Achedos	HMDB
Acidex	HMDB
Atural	HMDB
Axoban	HMDB
Coralen	HMDB
Curan	HMDB
Duractin	HMDB
Ezopta	HMDB
Gastrial	HMDB
Gastrosedol	HMDB
Istomar	HMDB
Logast	HMDB
Mauran	HMDB
Microtid	HMDB
Ptinolin	HMDB
Quantor	HMDB
Quicran	HMDB
Radinat	HMDB
Randin	HMDB
Ranidine	HMDB
Ranin	HMDB
Raniogas	HMDB
Ranisen	HMDB
Raniter	HMDB
Ranitidine (form I and form II)	HMDB
Ranitidine base	HMDB
Ranitidine HCL 1/2 type	HMDB
Ranitiget	HMDB
Rantacid	HMDB
Rantidine	HMDB
Ratic	HMDB
Raticina	HMDB
RND	HMDB
Sampep	HMDB
Taural	HMDB
Ul-pep	HMDB
Ulceranin	HMDB
Urantac	HMDB
Verlost	HMDB
Vesyca	HMDB
Vizerul	HMDB
Weichilin	HMDB
Weidos	HMDB
Xanidine	HMDB
Zantab	HMDB
ZANTAC	HMDB
Zantadin	HMDB
Hydrochloride, ranitidine	HMDB
Ranitidin	HMDB
Biotidin	HMDB
Ranitidine hydrochloride	HMDB
Sostril	HMDB
N (2-(((5-((Dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-n'-methyl-2-nitro-1,1-ethenediamine	HMDB
Zantic	HMDB
(e)-Ranitidine	HMDB
Ranitidine	HMDB

Chemical Formula

C₁₃H₂₂N₄O₃S

Average Molecular Mass

314.404 g/mol

Monoisotopic Mass

314.141 g/mol

CAS Registry Number

68109-63-7

IUPAC Name

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

Traditional Name

ranitidine

SMILES

CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O

InChI Identifier

InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+

InChI Key

VMXUWOKSQNHOCA-UKTHLTGXSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Aralkylamines

Alternative Parents

Substituents

Aralkylamine
Furan
Heteroaromatic compound
C-nitro compound
Tertiary amine
Tertiary aliphatic amine
Organic nitro compound
Secondary aliphatic amine
Organic oxoazanium
Secondary amine
Thioether
Sulfenyl compound
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic zwitterion
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:8776 )
tertiary amino compound (CHEBI:8776 )
furans (CHEBI:8776 )

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	0.08 g/L	ALOGPS
logP	0.79	ALOGPS
logP	0.99	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.58 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.15 m³·mol⁻¹	ChemAxon
Polarizability	33.69 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	splash10-000l-4920000000-0ff56d86c0b8ad4464b8	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, Positive (Annotated)	splash10-01ot-7906000000-d0c73cd55f0c88b5292c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004j-2900000000-72810aa2bdb337010c71	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0f92-3900000000-4984706aec6a10a3a701	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0009000000-3a9ffadb8ced05c4f2f1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-006x-0900000000-26410712c1d9fca3970f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-02ml-0900000000-b8d8d8a38eb5ff79811d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-03di-2900000000-417be0cb4c8a324c3ae4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-03di-5900000000-ca80edf051507a622e91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-014i-0009000000-e8f56e6282043759674e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00vi-0933000000-aaee0f5a149286ba8834	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-0059-1900000000-52e4e1bcfef85a6bafea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0faj-2900000000-e412e77b79750d8bb513	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0uea-4900000000-76d786153c89ecf65f8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00fr-0930000000-01f54848489d6a7b4da4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00di-0970000000-49b8e0b710b97f5d5da6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00kf-0900000000-cf634d229fba340e6e3b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-001i-0900000000-09008c251fc8dd33b8bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-00e9-4900000000-350ded3a1f334f8103b1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-052f-0900000000-14196f34248aa3cac7fc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0f79-0900000000-0a386c1d346e41534469	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , Positive	splash10-0udi-0900000000-4296a8171c03e3b2b689	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0009000000-8f1190f23bd90f0c3b38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1549000000-af62393506f3591718fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-5900000000-95db7e388662e86b0520	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1109000000-0f5426155ce76257c4a2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum