ContaminantDB: Saccharin (manufacturing)

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:38 UTC

Update Date

2016-10-28 10:03:56 UTC

Accession Number

CHEM004061

Identification

Common Name

Saccharin (manufacturing)

Class

Small Molecule

Description

A 1,2-benzisothiazole having a keto-group at the 3-position and two oxo substituents at the 1-position. It is used as an artificial sweetening agent.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1-Dioxo-1,2-benzisothiazol-3(2H)-one	ChEBI
1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-one	ChEBI
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide	ChEBI
1,2-Benzisothiazolin-3-one 1,1-dioxide	ChEBI
1,2-Dihydro-2-ketobenzisosulfonazole	ChEBI
1,2-Dihydro-2-ketobenzisosulphonazole	ChEBI
2,3-Dihydro-3-oxobenzisosulfonazole	ChEBI
2,3-Dihydro-3-oxobenzisosulphonazole	ChEBI
3-Hydroxybenzisothiazole-S,S-dioxide	ChEBI
Anhydro-O-sulfaminebenzoic acid	ChEBI
Benzo-2-sulphimide	ChEBI
Benzoic acid sulfimide	ChEBI
Benzoic sulfimide	ChEBI
Benzoic sulphimide	ChEBI
Benzosulfimide	ChEBI
Benzosulphimide	ChEBI
Benzoylsulfonic imide	ChEBI
O-Benzoic sulfimide	ChEBI
O-Benzosulfimide	ChEBI
O-Sulfobenzimide	ChEBI
O-Sulfobenzoic acid imide	ChEBI
Saccharimide	ChEBI
Saccharine	ChEBI
Sweeta	Kegg
Anhydro-O-sulfaminebenzoate	Generator
Anhydro-O-sulphaminebenzoate	Generator
Anhydro-O-sulphaminebenzoic acid	Generator
Benzo-2-sulfimide	Generator
Benzoate sulfimide	Generator
Benzoate sulphimide	Generator
Benzoic acid sulphimide	Generator
Benzoylsulphonic imide	Generator
O-Benzoic sulphimide	Generator
O-Benzosulphimide	Generator
O-Sulphobenzimide	Generator
O-Sulfobenzoate imide	Generator
O-Sulphobenzoate imide	Generator
O-Sulphobenzoic acid imide	Generator
1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide	HMDB
1, 2-Benzisothiazolin-3-one 1,1-dioxide	HMDB
1, 2-dihydro-2-Ketobenzisosulfonazole	HMDB
1,1-Diox-1,2-benzisothiazol-3-one	HMDB
1,1-Dioxide-1,2-benzisothiazol-3(2H)-one	HMDB
1,1-Dioxide-1,2-benzisothiazolin-3-one	HMDB
1,1-dioxo-1,2-dihydro-1Lambda6-benzo[D]isothiazol-3-one	HMDB
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ci	HMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide	HMDB
1,2-Benzisothiazolin-3-one, 1,1-dioxide	HMDB
1,2-Benzisothiazoline-3-one 1,1-dioxide	HMDB
1,2-Benzothiazol-3(2H)-one 1,1-dioxide	HMDB
2, 3-dihydro-3-Oxobenzisosulfonazole	HMDB
2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxide	HMDB
2,3-dihydro-3-oxo-Benzisosulfonazole	HMDB
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide	HMDB
2-Sulfobenzoic acid imide	HMDB
2-Sulfobenzoicimide	HMDB
2-Sulphobenzoic imide	HMDB
3-Benzisothiazolinone 1, 1-dioxide	HMDB
3-Benzisothiazolinone 1,1-dioxide	HMDB
3-Hydroxybenzisothiazole S,S-dioxide	HMDB
benzo-2-Sulfiide	HMDB
benzo-Sulphinide	HMDB
Benzosulfinide	HMDB
e954	HMDB
Garantose	HMDB
Glucid	HMDB
Gluside	HMDB
Glycophenol	HMDB
Hermesetas	HMDB
Insoluble saccharin	HMDB
Kandiset	HMDB
LSA	HMDB
Neosaccharin	HMDB
O-Benzoic acid sulfimide	HMDB
O-Benzoyl sulfimide	HMDB
O-Benzoyl sulphimide	HMDB
O-Benzoylsulfimide	HMDB
O-Sulfobenzoic imide	HMDB
Sacarina	HMDB
Saccharin (JP15/nf)	HMDB
Saccharin acid	HMDB
Saccharin insoluble	HMDB
Saccharin, insoluble	HMDB
Saccharinol	HMDB
Saccharinose	HMDB
Saccharol	HMDB
Sacharin	HMDB
Stilalgin	HMDB
Sucre edulcor	HMDB
Sucrette	HMDB
Syncal	HMDB
Zaharina	HMDB
Saccharin sodium	MeSH, HMDB
Saccharin calcium	MeSH, HMDB
Calcium, saccharin	MeSH, HMDB

Chemical Formula

C₇H₅NO₃S

Average Molecular Mass

183.185 g/mol

Monoisotopic Mass

182.999 g/mol

CAS Registry Number

81-07-2

IUPAC Name

2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione

Traditional Name

2H-1lambda6,2-benzothiazole-1,1,3-trione

SMILES

O=C1NS(=O)(=O)C2=C1C=CC=C2

InChI Identifier

InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChI Key

CVHZOJJKTDOEJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,2-benzothiazole
Benzenoid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

sulfone (CHEBI:32111 )
lactam (CHEBI:32111 )
1,2-benzisothiazole (CHEBI:32111 )

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	1.95 g/L	ALOGPS
logP	0.02	ALOGPS
logP	0.45	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.94	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.39 m³·mol⁻¹	ChemAxon
Polarizability	16.02 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-006x-5940000000-c3d4fc7537245087aa01	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0fiv-9200000000-3cbd853d90d67ac630ab	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-006x-5940000000-c3d4fc7537245087aa01	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0006-2940000000-42addba0b789ed51670d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2900000000-becdd7f75934373f608e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-4b6ed2bc790c007ba1d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-1548a4ac4e5c19442679	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-34f1a9ce4b083851e69f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-20951911ba1a4f08d891	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-668e33ca497d39237e85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-fdb874ff651646e63cab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-65c93c049826341beddd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-1548a4ac4e5c19442679	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-1548a4ac4e5c19442679	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-54eafaf51ea31a4d23c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-d248f91c063ab27c21d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-c92646389218a59f37b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-1900000000-b50ceac4dba57f7be6c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-0900000000-73352f91026a3f00a604	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-IT , negative	splash10-001i-0900000000-c9c9334260025c49503c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-0900000000-1548a4ac4e5c19442679	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-8541df3050a01079f8cb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-001l-7900000000-b92b2b5563f0682cf4c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-d11c013b29981671dfd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-a62962f93c65565c0ef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001l-0900000000-9388e78a777b8d51a622	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-2900000000-8b225ba6c3775d43faa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-d247850c8363d99c278a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-6caddc90acdcf108de82	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-db3e2a46b225fde95a28	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