EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CM8P5MG8GQ
EPA CompTox	DTXSID20956434

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CM8P5MG8GQ

EPA CompTox

DTXSID20956434


InChI Key	VBAWUHDHVNGQBQ-GEZFLYMTSA-N
Smiles	[Na+].[Na+].Nc1ccc2C=C(/C(=N/Nc3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)c5ccccc35)C(=O)c2c1)[S]([O-])(=O)=O
InChI	InChI=1S/C27H19N5O7S.2Na/c28-15-6-5-14-11-24(40(37,38)39)25(26(34)19(14)12-15)32-31-22-9-8-21(17-3-1-2-4-18(17)22)30-29-16-7-10-23(33)20(13-16)27(35)36;;/h1-13,30-31H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b29-16+,32-25-;;

InChI Key

VBAWUHDHVNGQBQ-GEZFLYMTSA-N

Smiles

[Na+].[Na+].Nc1ccc2C=C(/C(=N/Nc3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)c5ccccc35)C(=O)c2c1)[S]([O-])(=O)=O

InChI

InChI=1S/C27H19N5O7S.2Na/c28-15-6-5-14-11-24(40(37,38)39)25(26(34)19(14)12-15)32-31-22-9-8-21(17-3-1-2-4-18(17)22)30-29-16-7-10-23(33)20(13-16)27(35)36;;/h1-13,30-31H,28H2,(H,35,36)(H,37,38,39);;/q;2*+1/p-2/b29-16+,32-25-;;

Property Name	Value
Molecular Formula	C27H19N5O7S1
Molecular Weight	601.06
AlogP	-4.44
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	206.27
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H19N5O7S1

Molecular Weight

601.06

AlogP

-4.44

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

206.27

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	34977-63-4
NORMAN SUSDAT
FDA SRS	CM8P5MG8GQ
ChemSpider	7850274.0

Resources

Reference

CAS NUMBER

34977-63-4

NORMAN SUSDAT

FDA SRS

CM8P5MG8GQ

ChemSpider

7850274.0

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 BLACK 51

Structure

Physicochemical Descriptors

Cross References