EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60179908

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60179908


InChI Key	LSDXXYNYKPLONE-UHFFFAOYSA-N
Smiles	Oc1c2cc(Nc3cc(ccc3)S(=O)(=O)O)ccc2cc(c1)S(=O)(=O)O
InChI	InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

InChI Key

LSDXXYNYKPLONE-UHFFFAOYSA-N

Smiles

Oc1c2cc(Nc3cc(ccc3)S(=O)(=O)O)ccc2cc(c1)S(=O)(=O)O

InChI

InChI=1S/C16H13NO7S2/c18-16-9-14(26(22,23)24)6-10-4-5-12(8-15(10)16)17-11-2-1-3-13(7-11)25(19,20)21/h1-9,17-18H,(H,19,20,21)(H,22,23,24)

Property Name	Value
Molecular Formula	C16H13N1O7S2
Molecular Weight	395.01
AlogP	2.78
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	141.0
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H13N1O7S2

Molecular Weight

395.01

AlogP

2.78

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

141.0

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	25251-42-7
NORMAN SUSDAT
PubChem	91355
ChemSpider	82491.0

Resources

Reference

CAS NUMBER

25251-42-7

NORMAN SUSDAT

PubChem

91355

ChemSpider

82491.0

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

4-HYDROXY-6-(3-SULPHOANILINO)NAPHTHALENE-2-SULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References