EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00234545

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00234545


InChI Key	MIBXLMGAMBLBNB-UHFFFAOYSA-N
Smiles	CCOCCCNS(=O)(=O)c1c(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cccc1
InChI	InChI=1S/C25H24N2O7S/c1-2-33-13-7-12-27-35(31,32)20-11-6-5-10-18(20)34-19-14-17(28)21-22(23(19)26)25(30)16-9-4-3-8-15(16)24(21)29/h3-6,8-11,14,27-28H,2,7,12-13,26H2,1H3

InChI Key

MIBXLMGAMBLBNB-UHFFFAOYSA-N

Smiles

CCOCCCNS(=O)(=O)c1c(Oc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)cccc1

InChI

InChI=1S/C25H24N2O7S/c1-2-33-13-7-12-27-35(31,32)20-11-6-5-10-18(20)34-19-14-17(28)21-22(23(19)26)25(30)16-9-4-3-8-15(16)24(21)29/h3-6,8-11,14,27-28H,2,7,12-13,26H2,1H3

Property Name	Value
Molecular Formula	C25H24N2O7S1
Molecular Weight	496.13
AlogP	3.25
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	145.02
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H24N2O7S1

Molecular Weight

496.13

AlogP

3.25

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

145.02

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	85371-62-6
NORMAN SUSDAT
PubChem	44153352
ChemSpider	2287455.0

Resources

Reference

CAS NUMBER

85371-62-6

NORMAN SUSDAT

PubChem

44153352

ChemSpider

2287455.0

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

((1-AMINO-9,10-DIHYDRO-4-HYDROXY-9,10-DIOXO-2-ANTHRYL)OXY)-N-(3-ETHOXYPROPYL)BENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References