EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CCPZBCVTCPGIPB-VDZXFRESSA-N
Smiles	OS(=O)(=O)C1=Cc2cc(NC(=O)N=C3/C=CC4=C(C(NNc5ccc6c(cccc6c5)S(O)(=O)=O)=CC(=O)C4=C3)S(O)(=O)=O)ccc2C(=O)C1=NNc1ccc2cccc(c2c1)S(O)(=O)=O
InChI	InChI=1S/C41H28N6O15S4/c48-34-20-33(46-44-26-11-12-28-22(15-26)4-2-5-35(28)63(51,52)53)40(66(60,61)62)30-14-10-25(18-32(30)34)43-41(50)42-24-9-13-29-23(16-24)17-37(65(57,58)59)38(39(29)49)47-45-27-8-7-21-3-1-6-36(31(21)19-27)64(54,55)56/h1-20,44-46H,(H,42,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-25+,47-38+

InChI Key

CCPZBCVTCPGIPB-VDZXFRESSA-N

Smiles

OS(=O)(=O)C1=Cc2cc(NC(=O)N=C3/C=CC4=C(C(NNc5ccc6c(cccc6c5)S(O)(=O)=O)=CC(=O)C4=C3)S(O)(=O)=O)ccc2C(=O)C1=NNc1ccc2cccc(c2c1)S(O)(=O)=O

InChI

InChI=1S/C41H28N6O15S4/c48-34-20-33(46-44-26-11-12-28-22(15-26)4-2-5-35(28)63(51,52)53)40(66(60,61)62)30-14-10-25(18-32(30)34)43-41(50)42-24-9-13-29-23(16-24)17-37(65(57,58)59)38(39(29)49)47-45-27-8-7-21-3-1-6-36(31(21)19-27)64(54,55)56/h1-20,44-46H,(H,42,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b43-25+,47-38+

Property Name	Value
Molecular Formula	C41H28N6O15S4
Molecular Weight	972.05
AlogP	5.07
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	341.53
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C41H28N6O15S4

Molecular Weight

972.05

AlogP

5.07

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

341.53

Heavy Atoms

66.0

Resources	Reference
NORMAN SUSDAT
PubChem	9577320
ChemSpider	7851758.0

Resources

Reference

NORMAN SUSDAT

PubChem

9577320

ChemSpider

7851758.0

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

7,7'-(CARBONYLDIIMINO)BIS[4-HYDROXY-3-[(6-SULFO-2-NAPHTHYL)AZO]NAPHTHALENE-2-SULFONIC ACID]

Structure

Physicochemical Descriptors

Cross References