EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FIP88CI9Y3

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FIP88CI9Y3


InChI Key	ZWKZWSLCEUCQGB-UHFFFAOYSA-N
Smiles	CCCOC(O)=C/1SC(=C(O)OCCC)/C(=O)C1=O
InChI	InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h9-10H,3-6H2,1-2H3

InChI Key

ZWKZWSLCEUCQGB-UHFFFAOYSA-N

Smiles

CCCOC(O)=C/1SC(=C(O)OCCC)/C(=O)C1=O

InChI

InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h9-10H,3-6H2,1-2H3

Property Name	Value
Molecular Formula	C12H16O6S1
Molecular Weight	288.07
AlogP	0.52
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	6.0
Polar Surface Area	86.74
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H16O6S1

Molecular Weight

288.07

AlogP

0.52

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

6.0

Polar Surface Area

86.74

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	58416-00-5
NORMAN SUSDAT
FDA SRS	FIP88CI9Y3

Resources

Reference

CAS NUMBER

58416-00-5

NORMAN SUSDAT

FDA SRS

FIP88CI9Y3

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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