CLOPROSTENOL

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4208238832
EPA CompTox DTXSID7048372

Structure

InChI Key VJGGHXVGBSZVMZ-YVKATYTESA-M
Smiles [Na+].O[C@@H](COc1cccc(Cl)c1)/C=C/C2[C@H](O)C[C@H](O)[C@@H]2CC=C/CCCC([O-])=O
InChI
InChI=1S/C22H29ClO6.Na/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28;/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19?,20+,21-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H29Cl1O6
Molecular Weight 446.15
AlogP -1.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 110.05
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 40665-92-7
NORMAN SUSDAT
FDA SRS 4208238832
ChemSpider 4470590.0
CONTENTS