EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070147


InChI Key	LYTFFOOKDMWMJO-UHFFFAOYSA-N
Smiles	OS(=O)(=O)c1cc2c(cc1)cc(N/N=C1/C=Cc3c(ccc(NC(=O)Nc4cc5c(cc4)C(=O)/C(=N/Nc4cc6c(cc4)cc(cc6)S(=O)(=O)O)/C=C5)c3)C1=O)cc2
InChI	InChI=1S/C41H28N6O9S2/c48-39-35-13-9-29(19-27(35)5-15-37(39)46-44-31-7-1-25-21-33(57(51,52)53)11-3-23(25)17-31)42-41(50)43-30-10-14-36-28(20-30)6-16-38(40(36)49)47-45-32-8-2-26-22-34(58(54,55)56)12-4-24(26)18-32/h1-22,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)

InChI Key

LYTFFOOKDMWMJO-UHFFFAOYSA-N

Smiles

OS(=O)(=O)c1cc2c(cc1)cc(N/N=C1/C=Cc3c(ccc(NC(=O)Nc4cc5c(cc4)C(=O)/C(=N/Nc4cc6c(cc4)cc(cc6)S(=O)(=O)O)/C=C5)c3)C1=O)cc2

InChI

InChI=1S/C41H28N6O9S2/c48-39-35-13-9-29(19-27(35)5-15-37(39)46-44-31-7-1-25-21-33(57(51,52)53)11-3-23(25)17-31)42-41(50)43-30-10-14-36-28(20-30)6-16-38(40(36)49)47-45-32-8-2-26-22-34(58(54,55)56)12-4-24(26)18-32/h1-22,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)

Property Name	Value
Molecular Formula	C41H28N6O9S2
Molecular Weight	812.14
AlogP	10.68
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	239.77
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C41H28N6O9S2

Molecular Weight

812.14

AlogP

10.68

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

239.77

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	65000-34-2
NORMAN SUSDAT
PubChem	174074
ChemSpider	4590407.0

Resources

Reference

CAS NUMBER

65000-34-2

NORMAN SUSDAT

PubChem

174074

ChemSpider

4590407.0

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

2-NAPHTHALENESULFONIC ACID, 6,6'-[CARBONYLBIS[IMINO(1-HYDROXY-6,2-NAPHTHALENEDIYL)AZO]]BIS-

Structure

Physicochemical Descriptors

Cross References