EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID8064305

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID8064305


InChI Key	HTPJPKXFBLUBPI-UHFFFAOYSA-I
Smiles	[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2c3c(O)cc(cc3cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2c(cc(cc2Nc2nc(Nc3ccccc3)nc(Nc3ccc(cc3)N=Nc3cc(C(=O)[O-])c(O)cc3)n2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]
InChI	InChI=1S/C50H38N12O18S4/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56)/b58-57+,61-59-,62-60+

InChI Key

HTPJPKXFBLUBPI-UHFFFAOYSA-I

Smiles

[Na+].[Na+].[Na+].[Na+].[Na+].COc1cc(N=Nc2c3c(O)cc(cc3cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)c2c(cc(cc2Nc2nc(Nc3ccccc3)nc(Nc3ccc(cc3)N=Nc3cc(C(=O)[O-])c(O)cc3)n2)S(=O)(=O)[O-])cc1S(=O)(=O)[O-]

InChI

InChI=1S/C50H38N12O18S4/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56)/b58-57+,61-59-,62-60+

Property Name	Value
Molecular Formula	C50H38N12O18S4
Molecular Weight	1222.13
AlogP	9.62
Hydrogen Bond Acceptor	23.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	16.0
Polar Surface Area	480.08
Heavy Atoms	84.0

Property Name

Value

Molecular Formula

C50H38N12O18S4

Molecular Weight

1222.13

AlogP

9.62

Hydrogen Bond Acceptor

23.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

16.0

Polar Surface Area

480.08

Heavy Atoms

84.0

Resources	Reference
CAS NUMBER	6388-26-7
NORMAN SUSDAT
PubChem	101690369
ChemSpider	17286477.0

Resources

Reference

CAS NUMBER

6388-26-7

NORMAN SUSDAT

PubChem

101690369

ChemSpider

17286477.0

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 GREEN 26, PENTASODIUM SALT

Structure

Physicochemical Descriptors

Cross References