EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	290ZY759PI
EPA CompTox	DTXSID0046640

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

290ZY759PI

EPA CompTox

DTXSID0046640


InChI Key	IAIDUHCBNLFXEF-MNEFBYGVSA-N
Smiles	C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3
InChI	InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1

InChI Key

IAIDUHCBNLFXEF-MNEFBYGVSA-N

Smiles

C[C@H](CSC(=O)c1ccccc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)Sc3ccccc3

InChI

InChI=1S/C22H23NO4S2/c1-15(14-28-22(27)16-8-4-2-5-9-16)20(24)23-13-18(12-19(23)21(25)26)29-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14H2,1H3,(H,25,26)/t15-,18+,19+/m1/s1

Property Name	Value
Molecular Formula	C22H23NO4S2
Molecular Weight	429.11
AlogP	4.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	74.68
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H23NO4S2

Molecular Weight

429.11

AlogP

4.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

74.68

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	81872-10-8
NORMAN SUSDAT
FDA SRS	290ZY759PI
PubChem	92400
ChemSpider	83422.0

Resources

Reference

CAS NUMBER

81872-10-8

NORMAN SUSDAT

FDA SRS

290ZY759PI

PubChem

92400

ChemSpider

83422.0

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

ZOFENOPRIL

Structure

Physicochemical Descriptors

Cross References