EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4069006

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4069006


InChI Key	VTOYKNCNUVPKGD-UHFFFAOYSA-N
Smiles	CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=C1/C(=O)ON=C1c1ccccc1
InChI	InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3/b23-16+,26-18-

InChI Key

VTOYKNCNUVPKGD-UHFFFAOYSA-N

Smiles

CCN1c2c(cc(cc2)S(=O)(=O)c2ccccc2)C(C)(C)/C/1=C/C=C1/C(=O)ON=C1c1ccccc1

InChI

InChI=1S/C29H26N2O4S/c1-4-31-25-17-15-22(36(33,34)21-13-9-6-10-14-21)19-24(25)29(2,3)26(31)18-16-23-27(30-35-28(23)32)20-11-7-5-8-12-20/h5-19H,4H2,1-3H3/b23-16+,26-18-

Property Name	Value
Molecular Formula	C29H26N2O4S1
Molecular Weight	498.16
AlogP	5.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	5.0
Polar Surface Area	76.04
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H26N2O4S1

Molecular Weight

498.16

AlogP

5.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

5.0

Polar Surface Area

76.04

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	55203-76-4
NORMAN SUSDAT
PubChem	108321
ChemSpider	97385.0

Resources

Reference

CAS NUMBER

55203-76-4

NORMAN SUSDAT

PubChem

108321

ChemSpider

97385.0

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

5(4H)-ISOXAZOLONE, 4-[[1-ETHYL-1,3-DIHYDRO-3,3-DIMETHYL-5-(PHENYLSULFONYL)-2H-INDOL-2-YLIDENE]ETHYLIDENE]-3-PHENYL-

Structure

Physicochemical Descriptors

Cross References