ECABET

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
UNII: 2K02669KWP

Structure
InChI Key IWCWQNVIUXZOMJ-MISYRCLQSA-N
Smile CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChI
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H28O5S
Molecular Weight 380.51
AlogP 4.15
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 91.67
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 26.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Dry Eye Syndromes 2 D015352 ClinicalTrials

Related Entries

Scaffolds

Salt

Cross References

Resources Reference
CAS NUMBER 33159-27-2
ChEBI 135593
ChEMBL CHEMBL2104585
DrugBank DB05265
DrugCentral 981
EPA CompTox DTXSID7046881
FDA SRS 2K02669KWP
Human Metabolome Database HMDB0015613
PharmGKB PA165958350
PubChem 65781
SureChEMBL SCHEMBL373030
ZINC ZINC000003779720
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