EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	V4U8LFJ9SL
EPA CompTox	DTXSID0041725

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

V4U8LFJ9SL

EPA CompTox

DTXSID0041725


InChI Key	MIJVKZQQSWANSK-UHFFFAOYSA-J
Smiles	[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c8cc(N=Nc7ccc(N=Nc5ccc(N=Nc2c(cc1cc(ccc1c2O)Nc3ccccc3)S([O-])(=O)=O)c4ccccc45)c6cc(ccc67)S([O-])(=O)=O)c(cc8)S([O-])(=O)=O
InChI	InChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)20-24-10-11-26(43-25-6-2-1-3-7-25)21-32(24)41(42)49-47-35-16-15-34(29-8-4-5-9-30(29)35)44-46-37-18-17-36(31-14-12-27(22-33(31)37)63(51,52)53)45-48-38-23-28(64(54,55)56)13-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

InChI Key

MIJVKZQQSWANSK-UHFFFAOYSA-J

Smiles

[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c8cc(N=Nc7ccc(N=Nc5ccc(N=Nc2c(cc1cc(ccc1c2O)Nc3ccccc3)S([O-])(=O)=O)c4ccccc45)c6cc(ccc67)S([O-])(=O)=O)c(cc8)S([O-])(=O)=O

InChI

InChI=1S/C42H29N7O13S4.4Na/c50-42-40(66(60,61)62)20-24-10-11-26(43-25-6-2-1-3-7-25)21-32(24)41(42)49-47-35-16-15-34(29-8-4-5-9-30(29)35)44-46-37-18-17-36(31-14-12-27(22-33(31)37)63(51,52)53)45-48-38-23-28(64(54,55)56)13-19-39(38)65(57,58)59;;;;/h1-23,43,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62);;;;/q;4*+1/p-4

Property Name	Value
Molecular Formula	C42H25N7Na4O13S4
Molecular Weight	1055.0
AlogP	-2.82
Hydrogen Bond Acceptor	19.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	335.22
Heavy Atoms	70.0

Property Name

Value

Molecular Formula

C42H25N7Na4O13S4

Molecular Weight

1055.0

AlogP

-2.82

Hydrogen Bond Acceptor

19.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

335.22

Heavy Atoms

70.0

Resources	Reference
CAS NUMBER	1083335-90-3
NORMAN SUSDAT
FDA SRS	V4U8LFJ9SL

Resources

Reference

CAS NUMBER

1083335-90-3

NORMAN SUSDAT

FDA SRS

V4U8LFJ9SL

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 BLUE 78, TETRASODIUM SALT

Structure

Physicochemical Descriptors

Cross References