EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6SGF1AP698

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6SGF1AP698


InChI Key	FREWOKWARGJVCE-UHFFFAOYSA-N
Smiles	CCOc1ccc2nc(sc2c1)SC(C)(C(O)=O)c3ccccc3
InChI	InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)

InChI Key

FREWOKWARGJVCE-UHFFFAOYSA-N

Smiles

CCOc1ccc2nc(sc2c1)SC(C)(C(O)=O)c3ccccc3

InChI

InChI=1S/C18H17NO3S2/c1-3-22-13-9-10-14-15(11-13)23-17(19-14)24-18(2,16(20)21)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,20,21)

Property Name	Value
Molecular Formula	C18H17N1O3S2
Molecular Weight	359.06
AlogP	4.79
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	59.42
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H17N1O3S2

Molecular Weight

359.06

AlogP

4.79

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

59.42

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	79071-15-1
NORMAN SUSDAT
FDA SRS	6SGF1AP698

Resources

Reference

CAS NUMBER

79071-15-1

NORMAN SUSDAT

FDA SRS

6SGF1AP698

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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Structure

Physicochemical Descriptors

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