EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40189045

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40189045


InChI Key	QLTVFUALEDMAKL-IAGOWNOFSA-N
Smiles	COC1(NC(=O)Cc2cccs2)C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C
InChI	InChI=1S/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m0/s1

InChI Key

QLTVFUALEDMAKL-IAGOWNOFSA-N

Smiles

COC1(NC(=O)Cc2cccs2)C2SCC(=C(N2C1=O)C(=O)O)COC(=O)C

InChI

InChI=1S/C17H18N2O7S2/c1-9(20)26-7-10-8-28-16-17(25-2,15(24)19(16)13(10)14(22)23)18-12(21)6-11-4-3-5-27-11/h3-5,16H,6-8H2,1-2H3,(H,18,21)(H,22,23)/t16-,17+/m0/s1

Property Name	Value
Molecular Formula	C17H18N2O7S2
Molecular Weight	426.06
AlogP	1.41
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	125.73
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C17H18N2O7S2

Molecular Weight

426.06

AlogP

1.41

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

125.73

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	35565-06-1
NORMAN SUSDAT
PubChem	56842799
ChemSpider	19975827.0

Resources

Reference

CAS NUMBER

35565-06-1

NORMAN SUSDAT

PubChem

56842799

ChemSpider

19975827.0

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

(6R-CIS)-3-(ACETOXYMETHYL)-7-METHOXY-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References