EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60190557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60190557


InChI Key	YZKJQBUBQFJLMF-ZWNOBZJWSA-N
Smiles	NC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)O
InChI	InChI=1S/C15H15N3O6S2/c16-15(23)24-5-7-6-26-13-10(12(20)18(13)11(7)14(21)22)17-9(19)4-8-2-1-3-25-8/h1-3,10,13H,4-6H2,(H2,16,23)(H,17,19)(H,21,22)/t10-,13+/m0/s1

InChI Key

YZKJQBUBQFJLMF-ZWNOBZJWSA-N

Smiles

NC(=O)OCC1=C(N2C(SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)O

InChI

InChI=1S/C15H15N3O6S2/c16-15(23)24-5-7-6-26-13-10(12(20)18(13)11(7)14(21)22)17-9(19)4-8-2-1-3-25-8/h1-3,10,13H,4-6H2,(H2,16,23)(H,17,19)(H,21,22)/t10-,13+/m0/s1

Property Name	Value
Molecular Formula	C15H15N3O6S2
Molecular Weight	397.04
AlogP	1.38
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	143.51
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C15H15N3O6S2

Molecular Weight

397.04

AlogP

1.38

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

143.51

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	37051-05-1
NORMAN SUSDAT
PubChem	12767996
ChemSpider	21230055.0

Resources

Reference

CAS NUMBER

37051-05-1

NORMAN SUSDAT

PubChem

12767996

ChemSpider

21230055.0

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-TRANS)-3-((CARBAMOYLOXY)METHYL)-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References