1-HYDROXYPROPANE-1,2,3-TRICARBOXYLIC ACID, CALCIUM SALT

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NPTTZSYLTYJCPR-UHFFFAOYSA-N
Smiles [Ca++].OC(C(O)C([O-])=O)C(O)C([O-])=O
InChI
InChI=1S/C5H8O7/c6-1(2(7)4(9)10)3(8)5(11)12/h1-3,6-8H,(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O7
Molecular Weight 180.03
AlogP -2.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 135.29
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 68568-63-8
NORMAN SUSDAT
CONTENTS