EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9EK8VBD7L
EPA CompTox	DTXSID20879790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9EK8VBD7L

EPA CompTox

DTXSID20879790


InChI Key	XVOQVFIKRANUSY-IRGIMFCPSA-N
Smiles	[Na+].[Na+].[Cu++].[Cu++].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c([O-])c3ccc(Nc4ccc5c([O-])c(N=Nc6cc(ccc6[O-])[S](=O)(=O)NC)c(cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O
InChI	InChI=1S/C34H29N7O14S4.2Cu.2Na/c1-35-56(46,47)21-5-9-27(42)25(15-21)38-40-31-29(58(50,51)52)13-17-11-19(3-7-23(17)33(31)44)37-20-4-8-24-18(12-20)14-30(59(53,54)55)32(34(24)45)41-39-26-16-22(6-10-28(26)43)57(48,49)36-2;;;;/h3-16,35-37,42-45H,1-2H3,(H,50,51,52)(H,53,54,55);;;;/q;2+2;2+1/p-6

InChI Key

XVOQVFIKRANUSY-IRGIMFCPSA-N

Smiles

[Na+].[Na+].[Cu++].[Cu++].CN[S](=O)(=O)c1ccc([O-])c(c1)N=Nc2c([O-])c3ccc(Nc4ccc5c([O-])c(N=Nc6cc(ccc6[O-])[S](=O)(=O)NC)c(cc5c4)[S]([O-])(=O)=O)cc3cc2[S]([O-])(=O)=O

InChI

InChI=1S/C34H29N7O14S4.2Cu.2Na/c1-35-56(46,47)21-5-9-27(42)25(15-21)38-40-31-29(58(50,51)52)13-17-11-19(3-7-23(17)33(31)44)37-20-4-8-24-18(12-20)14-30(59(53,54)55)32(34(24)45)41-39-26-16-22(6-10-28(26)43)57(48,49)36-2;;;;/h3-16,35-37,42-45H,1-2H3,(H,50,51,52)(H,53,54,55);;;;/q;2*+2;2*+1/p-6

Property Name	Value
Molecular Formula	C34H29N7O14S4
Molecular Weight	1052.86
AlogP	-3.51
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	360.45
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C34H29N7O14S4

Molecular Weight

1052.86

AlogP

-3.51

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

360.45

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	37279-54-2
NORMAN SUSDAT
FDA SRS	G9EK8VBD7L
ChemSpider	5289431.0

Resources

Reference

CAS NUMBER

37279-54-2

NORMAN SUSDAT

FDA SRS

G9EK8VBD7L

ChemSpider

5289431.0

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

DIRECT VIOLET 48

Structure

Physicochemical Descriptors

Cross References