EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XQ4WC49W5D
EPA CompTox	DTXSID30232998

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XQ4WC49W5D

EPA CompTox

DTXSID30232998


InChI Key	BZMNJADAIGWBPM-UHFFFAOYSA-N
Smiles	Oc1ccc(Nc2c(cc(cc2)S(=O)(=O)Nc2ccc(O)cc2)[N+](=O)[O-])cc1
InChI	InChI=1S/C18H15N3O6S/c22-14-5-1-12(2-6-14)19-17-10-9-16(11-18(17)21(24)25)28(26,27)20-13-3-7-15(23)8-4-13/h1-11,19-20,22-23H

InChI Key

BZMNJADAIGWBPM-UHFFFAOYSA-N

Smiles

Oc1ccc(Nc2c(cc(cc2)S(=O)(=O)Nc2ccc(O)cc2)[N+](=O)[O-])cc1

InChI

InChI=1S/C18H15N3O6S/c22-14-5-1-12(2-6-14)19-17-10-9-16(11-18(17)21(24)25)28(26,27)20-13-3-7-15(23)8-4-13/h1-11,19-20,22-23H

Property Name	Value
Molecular Formula	C18H15N3O6S1
Molecular Weight	401.07
AlogP	3.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	141.8
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C18H15N3O6S1

Molecular Weight

401.07

AlogP

3.55

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

141.8

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	84100-91-4
NORMAN SUSDAT
FDA SRS	XQ4WC49W5D
PubChem	5743816
ChemSpider	4675525.0

Resources

Reference

CAS NUMBER

84100-91-4

NORMAN SUSDAT

FDA SRS

XQ4WC49W5D

PubChem

5743816

ChemSpider

4675525.0

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

N-(4-HYDROXYPHENYL)-4-((4-HYDROXYPHENYL)AMINO)-3-NITROBENZENESULPHONAMIDE

Structure

Physicochemical Descriptors

Cross References