ContaminantDB: SODIUM CYCLAMATE--PROHIBITED

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:22 UTC

Update Date

2016-10-28 10:04:29 UTC

Accession Number

CHEM007497

Identification

Common Name

SODIUM CYCLAMATE--PROHIBITED

Class

Small Molecule

Description

A member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
Suspected Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Cyclohexylamide sulfate	ChEBI
Cyclohexylaminesulphonic acid	ChEBI
Cyclohexylsulfamate	ChEBI
Cylamic acid	ChEBI
Cyclohexylsulfamic acid	Kegg
Hexamic acid	Kegg
Cyclohexylamide sulfuric acid	Generator
Cyclohexylamide sulphate	Generator
Cyclohexylamide sulphuric acid	Generator
Cyclohexylaminesulfonate	Generator
Cyclohexylaminesulfonic acid	Generator
Cyclohexylaminesulphonate	Generator
Cyclohexylsulphamate	Generator
Cyclohexylsulphamic acid	Generator
Cylamate	Generator
Hexamate	Generator
Cyclamate	Generator
Asugryn	HMDB
Cyclamic acid, ban, usan	HMDB
Cyclohexanesulfamic acid	HMDB
Cyclohexanesulphamic acid	HMDB
Cyclohexyl-sulfamic acid	HMDB
Cyclohexylamidosulfuric acid	HMDB
Cyclohexylamidosulphuric acid	HMDB
Cyclohexylamine sulfamic acid	HMDB
Cyclohexylamine-N-sulfonic acid	HMDB
e952	HMDB
N-Cyclohexyl-sulfamic acid	HMDB
N-Cyclohexyl-sulfuric acid monoamide	HMDB
N-Cyclohexylsulfamic acid	HMDB
N-Cyclohexylsulphamic acid	HMDB
Polycat 200	HMDB
Sucaryl acid	HMDB
Sucaryl acidxine	HMDB
Cyclamate calcium (2:1) salt	HMDB
Cyclamate, calcium (2:1) salt, dihydrate	HMDB
Cyclamate, sodium salt	HMDB
Cyclamates	HMDB
Calcium cyclamate	HMDB
Cyclamate, calcium	HMDB
Cyclamate, sodium	HMDB
Sodium cyclamate	HMDB
Cyclamate, potassium	HMDB
Potassium cyclamate	HMDB
Cyclamic acid	MeSH

Chemical Formula

C₆H₁₃NO₃S

Average Molecular Mass

179.237 g/mol

Monoisotopic Mass

179.062 g/mol

CAS Registry Number

139-05-9

IUPAC Name

N-cyclohexylsulfamic acid

Traditional Name

cyclamate

SMILES

OS(=O)(=O)NC1CCCCC1

InChI Identifier

InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)

InChI Key

HCAJEUSONLESMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cyclamates. Cyclamates are compounds containing a cyclohexylsulfamic acid moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Sulfamic acid derivatives

Sub Class

Cyclamates

Direct Parent

Cyclamates

Alternative Parents

Substituents

Cyclamic_acid_derivative
Sulfuric acid monoamide
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

sulfamic acids (CHEBI:15964 )

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	7.68 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	0.61	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-0.83	ChemAxon
pKa (Strongest Basic)	-9.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	41.22 m³·mol⁻¹	ChemAxon
Polarizability	17.69 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000t-1920000000-71d8c55a8248f07d31fa	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0r00-2950000000-b241576cc12775852e45	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000t-1920000000-71d8c55a8248f07d31fa	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0r00-2950000000-b241576cc12775852e45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9500000000-b134852630cc9649f1a4	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	splash10-004i-3900000000-d31d7db47401444be240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7225999f2a2be4bc507e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7225999f2a2be4bc507e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-02a4d672dec437bd9861	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-3d9623c04b547439d527	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9400000000-3f6a5df7711a1058255a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9000000000-d8a9eb17286248cd242a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-da254663d1e4556eda5c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-7f4eedb2425bf2986ad5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-0900000000-4d648a0d9afdabcb7f9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-999e8807d53dec365f76	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9300000000-854636ff5385c1ff4479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-9000000000-f5d2a227947fb7840c73	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-004i-3900000000-94d290f9556780ba0009	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-004i-0900000000-940aa6412d3f3115fc23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-3900000000-d31d7db47401444be240	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9300000000-854636ff5385c1ff4479	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-3900000000-f8b49563da7d44b4ca3a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9000000000-24c591fb8e01e4ae8d24	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-3900000000-4611733259ebd650cab4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-004i-0900000000-4d648a0d9afdabcb7f9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9400000000-648176b1864bc0a0a0af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-01t9-0900000000-b51c514b38adcd2b6a6a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-03di-0900000000-4527dcbfe4fd1c217fb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9000000000-2f0e54ad23d0433f1640	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