EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070979

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070979


InChI Key	XSHPYHIIELUPAR-UHFFFAOYSA-N
Smiles	CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1
InChI	InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3

InChI Key

XSHPYHIIELUPAR-UHFFFAOYSA-N

Smiles

CC(C)(c1ccc(OS(=O)(=O)c2ccccc2N)cc1)c1ccc(OS(=O)(=O)c2ccccc2N)cc1

InChI

InChI=1S/C27H26N2O6S2/c1-27(2,19-11-15-21(16-12-19)34-36(30,31)25-9-5-3-7-23(25)28)20-13-17-22(18-14-20)35-37(32,33)26-10-6-4-8-24(26)29/h3-18H,28-29H2,1-2H3

Property Name	Value
Molecular Formula	C27H26N2O6S2
Molecular Weight	538.12
AlogP	4.71
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	138.78
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C27H26N2O6S2

Molecular Weight

538.12

AlogP

4.71

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

138.78

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	68015-60-1
NORMAN SUSDAT
PubChem	106363
ChemSpider	95773.0

Resources

Reference

CAS NUMBER

68015-60-1

NORMAN SUSDAT

PubChem

106363

ChemSpider

95773.0

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, 2-AMINO-, (1-METHYLETHYLIDENE)DI-4,1-PHENYLENE ESTER

Structure

Physicochemical Descriptors

Cross References