EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071490

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071490


InChI Key	HIJJKUHQANBAOM-UHFFFAOYSA-N
Smiles	O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=5C=CC=CC5
InChI	InChI=1/C29H23N3O17S5/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48/h1-9,12-15,33H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)

InChI Key

HIJJKUHQANBAOM-UHFFFAOYSA-N

Smiles

O=C(NC1=CC(=CC2=CC(=C(N=NC=3C=CC4=CC(=CC=C4C3S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O)C(O)=C21)S(=O)(=O)O)S(=O)(=O)O)C=5C=CC=CC5

InChI

InChI=1/C29H23N3O17S5/c33-27-25-18(13-20(51(37,38)39)15-23(25)30-29(34)16-4-2-1-3-5-16)14-24(52(40,41)42)26(27)32-31-22-9-6-17-12-19(7-8-21(17)28(22)53(43,44)45)50(35,36)11-10-49-54(46,47)48/h1-9,12-15,33H,10-11H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)

Property Name	Value
Molecular Formula	C29H23N3O17S5
Molecular Weight	844.96
AlogP	4.08
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	338.39
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C29H23N3O17S5

Molecular Weight

844.96

AlogP

4.08

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

338.39

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	68400-00-0
NORMAN SUSDAT
PubChem	163484

Resources

Reference

CAS NUMBER

68400-00-0

NORMAN SUSDAT

PubChem

163484

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

5-(BENZOYLAMINO)-4-HYDROXY-3-[[1-SULPHO-6-[[2-(SULPHOOXY)ETHYL]SULPHONYL]-2-NAPHTHYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

Structure

Physicochemical Descriptors

Cross References