CALCIUM N-(HYDROXYMETHYL)-DL-METHIONATE (1:2)

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII I9A0U04D6I
EPA CompTox DTXSID40967345

Structure

InChI Key DULNDHRCEDKACN-XWKPRDGLSA-L
Smiles O=C([O-])C(NCO)CCSC.O=C([O-])C(NCO)CCSC.[CaH2]
InChI
InChI=1/2C6H13NO3S.Ca.2H/c2*1-11-3-2-5(6(9)10)7-4-8;;;/h2*5,7-8H,2-4H2,1H3,(H,9,10);;;/q;;+2;;/p-2/r2C6H13NO3S.CaH2/c2*1-11-3-2-5(6(9)10)7-4-8;/h2*5,7-8H,2-4H2,1H3,(H,9,10);1H2/q;;+2/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H13NO3S
Molecular Weight 398.09
AlogP -4.12
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 144.78
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 52886-07-4
NORMAN SUSDAT
FDA SRS I9A0U04D6I
PubChem 135273
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