EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240491

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240491


InChI Key	MONDTVMBCMIXGR-NFBKMPQASA-N
Smiles	CC(=O)OCC1=C(N2[C@H](SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)OCC(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C24H21ClN2O7S2/c1-13(28)33-10-15-12-36-23-20(26-19(30)9-17-3-2-8-35-17)22(31)27(23)21(15)24(32)34-11-18(29)14-4-6-16(25)7-5-14/h2-8,20,23H,9-12H2,1H3,(H,26,30)/t20-,23+/m0/s1

InChI Key

MONDTVMBCMIXGR-NFBKMPQASA-N

Smiles

CC(=O)OCC1=C(N2[C@H](SC1)C(NC(=O)Cc1cccs1)C2=O)C(=O)OCC(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C24H21ClN2O7S2/c1-13(28)33-10-15-12-36-23-20(26-19(30)9-17-3-2-8-35-17)22(31)27(23)21(15)24(32)34-11-18(29)14-4-6-16(25)7-5-14/h2-8,20,23H,9-12H2,1H3,(H,26,30)/t20-,23+/m0/s1

Property Name	Value
Molecular Formula	C24H21Cl1N2O7S2
Molecular Weight	548.05
AlogP	3.43
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	122.57
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C24H21Cl1N2O7S2

Molecular Weight

548.05

AlogP

3.43

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

122.57

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	94088-86-5
NORMAN SUSDAT
PubChem	44149906
ChemSpider	21166681.0

Resources

Reference

CAS NUMBER

94088-86-5

NORMAN SUSDAT

PubChem

44149906

ChemSpider

21166681.0

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

2-(P-CHLOROPHENYL)-2-OXOETHYL (6R-TRANS)-3-(ACETOXYMETHYL)-8-OXO-7-(2-THIENYLACETAMIDO)-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLATE

Structure

Physicochemical Descriptors

Cross References