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819-17-0

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Basic Information
CAS No.: 819-17-0
Name: calcium methanedisulphonate (1:1)
Molecular Structure:
Molecular Structure of 819-17-0 (calcium methanedisulphonate (1:1))
Formula: CH4O6S2·Ca
Molecular Weight: 214.23
Synonyms: Calcium methanedisulphonate (1:1);Calcium methanedisulfonate;
EINECS: 212-460-1
PSA: 182.90000
LogP: -0.96600
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  • Methanedisulfonicacid, calcium salt (1:1)

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Specification

The Calcium methionate, with the CAS registry number 819-17-0, is also known as Calcium methanedisulphonate (1:1). Its EINECS number is 228-543-0. This chemical's molecular formula is CH4O6S2·Ca and molecular weight is 214.23. What's more, its systematic name is Calcium methanedisulfonate. Its classification code is Drug / Therapeutic Agent.

Physical properties of Calcium methionate are: (1)ACD/LogP: -3.859; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -8.36; (4)ACD/LogD (pH 7.4): -8.36; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 125.5 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Ca+2].[O-]S(=O)(=O)CS([O-])(=O)=O
(2)Std. InChI: InChI=1S/CH4O6S2.Ca/c2-8(3,4)1-9(5,6)7;/h1H2,(H,2,3,4)(H,5,6,7);/q;+2/p-2
(3)Std. InChIKey: RPHZRUDLEUBFCM-UHFFFAOYSA-L 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 422mg/kg (422mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 47, 1956.
mouse LD50 subcutaneous 1085mg/kg (1085mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 47, 1956.
rat LD50 intravenous 329mg/kg (329mg/kg)   Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 45, Pg. 47, 1956.