EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90234019

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90234019


InChI Key	DZANUCWHWPTNPR-UHFFFAOYSA-N
Smiles	CC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChI	InChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3

InChI Key

DZANUCWHWPTNPR-UHFFFAOYSA-N

Smiles

CC(C)(c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)c1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1

InChI

InChI=1S/C27H22N2O10S2/c1-27(2,19-11-15-21(16-12-19)38-40(34,35)25-9-5-3-7-23(25)28(30)31)20-13-17-22(18-14-20)39-41(36,37)26-10-6-4-8-24(26)29(32)33/h3-18H,1-2H3

Property Name	Value
Molecular Formula	C27H22N2O10S2
Molecular Weight	598.07
AlogP	5.36
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	173.02
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C27H22N2O10S2

Molecular Weight

598.07

AlogP

5.36

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

173.02

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	84963-06-4
NORMAN SUSDAT
PubChem	19756659
ChemSpider	14396234.0

Resources

Reference

CAS NUMBER

84963-06-4

NORMAN SUSDAT

PubChem

19756659

ChemSpider

14396234.0

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

ISOPROPYLIDENEDI-P-PHENYLENE BIS(2-NITROBENZENESULPHONATE)

Structure

Physicochemical Descriptors

Cross References