Calcium bis(cyclohexylsulphamate)

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 178.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 22 , 1980,p. 55.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 22 , 1980,p. 55.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

The Sulfamic acid,N-cyclohexyl-, calcium salt (2:1), with the CAS registry number 139-06-0, is also known as Calcium cyclohexylsulphamate. Its EINECS number is 205-349-4. This chemical's molecular formula is 2(C₆H₁₂NO₃S)·Ca and molecular weight is 396.54. What's more, its systematic name is calcium bis(cyclohexylsulfamate). Its classification codes are: (1)Drug / Therapeutic Agent; (2)Mutation data; (3)Reproductive Effect; (4)Tumor data. It is stable with heat, light and air. It is used as no nutritional sweeteners.

Physical properties of Sulfamic acid,N-cyclohexyl-, calcium salt (2:1) are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.27; (4)ACD/LogD (pH 7.4): -2.52; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.99 Å².

Preparation: this chemical can be prepared by the replacement reaction between cyclohexyl ammonium sulfamate and calcium hydroxide. It can also be prepared by sulfonating cyclohexane with chlorosulfonic acid or sulfamic acid.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].O=S([O-])(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
(2)Std. InChI: InChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2
(3)Std. InChIKey: UKLJMHXGZUJRTL-UHFFFAOYSA-L

The toxicity data is as follows:  

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intravenous	3500ug/kg (3.5mg/kg)		Compilation of LD50 Values of New Drugs.
mouse	LDLo	oral	10mg/kg (10mg/kg)		Compilation of LD50 Values of New Drugs.
rat	LDLo	intravenous	3500ug/kg (3.5mg/kg)		Compilation of LD50 Values of New Drugs.
rat	LDLo	oral	10mg/kg (10mg/kg)		Compilation of LD50 Values of New Drugs.