EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8044628

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8044628


InChI Key	YIQKLZYTHXTDDT-UHFFFAOYSA-H
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc8ccc(N=Nc3c(cc2cc(ccc2c3O)NC(=O)Nc4ccc7c(c4)cc(c(N=Nc6ccc(N=Nc5ccc(cc5)S([O-])(=O)=O)cc6S([O-])(=O)=O)c7O)S([O-])(=O)=O)S([O-])(=O)=O)c(c8)S([O-])(=O)=O
InChI	InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6

InChI Key

YIQKLZYTHXTDDT-UHFFFAOYSA-H

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)N=Nc8ccc(N=Nc3c(cc2cc(ccc2c3O)NC(=O)Nc4ccc7c(c4)cc(c(N=Nc6ccc(N=Nc5ccc(cc5)S([O-])(=O)=O)cc6S([O-])(=O)=O)c7O)S([O-])(=O)=O)S([O-])(=O)=O)c(c8)S([O-])(=O)=O

InChI

InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6

Property Name	Value
Molecular Formula	C45H26N10Na6O21S6
Molecular Weight	1371.9
AlogP	-10.42
Hydrogen Bond Acceptor	27.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	523.67
Heavy Atoms	88.0

Property Name

Value

Molecular Formula

C45H26N10Na6O21S6

Molecular Weight

1371.9

AlogP

-10.42

Hydrogen Bond Acceptor

27.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

523.67

Heavy Atoms

88.0

Resources	Reference
CAS NUMBER	2610-10-8
NORMAN SUSDAT
PubChem	75783
ChemSpider	21159678.0

Resources

Reference

CAS NUMBER

2610-10-8

NORMAN SUSDAT

PubChem

75783

ChemSpider

21159678.0

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

C.I.DIRECT RED 80

Structure

Physicochemical Descriptors

Cross References