EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9072525

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9072525


InChI Key	IVDHIAHFWNYAOA-UHFFFAOYSA-N
Smiles	COCCCN1C(=O)/C(=NNc2ccc(cc2)S(=O)(=O)Oc2ccccc2)/C(=C(C#N)C1=O)C
InChI	InChI=1S/C23H22N4O6S/c1-16-20(15-24)22(28)27(13-6-14-32-2)23(29)21(16)26-25-17-9-11-19(12-10-17)34(30,31)33-18-7-4-3-5-8-18/h3-5,7-12,25H,6,13-14H2,1-2H3/b26-21-

InChI Key

IVDHIAHFWNYAOA-UHFFFAOYSA-N

Smiles

COCCCN1C(=O)/C(=NNc2ccc(cc2)S(=O)(=O)Oc2ccccc2)/C(=C(C#N)C1=O)C

InChI

InChI=1S/C23H22N4O6S/c1-16-20(15-24)22(28)27(13-6-14-32-2)23(29)21(16)26-25-17-9-11-19(12-10-17)34(30,31)33-18-7-4-3-5-8-18/h3-5,7-12,25H,6,13-14H2,1-2H3/b26-21-

Property Name	Value
Molecular Formula	C23H22N4O6S1
Molecular Weight	482.13
AlogP	2.47
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	138.16
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H22N4O6S1

Molecular Weight

482.13

AlogP

2.47

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

138.16

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	72152-88-6
NORMAN SUSDAT
ChemSpider	7852240.0

Resources

Reference

CAS NUMBER

72152-88-6

NORMAN SUSDAT

ChemSpider

7852240.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BENZENESULFONIC ACID, 4-[[5-CYANO-1,6-DIHYDRO-2-HYDROXY-1-(3-METHOXYPROPYL)-4-METHYL-6-OXO-3-PYRIDINYL]AZO]-, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References