EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7S69658NN7
EPA CompTox	DTXSID8027539

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7S69658NN7

EPA CompTox

DTXSID8027539


InChI Key	JSRUDOBCTLPTFO-CYYJNZCTSA-N
Smiles	COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C
InChI	InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+

InChI Key

JSRUDOBCTLPTFO-CYYJNZCTSA-N

Smiles

COc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C23H25BrN6O10/c1-13(31)25-18-11-20(28(5-7-39-14(2)32)6-8-40-15(3)33)22(38-4)12-19(18)26-27-23-17(24)9-16(29(34)35)10-21(23)30(36)37/h9-12H,5-8H2,1-4H3,(H,25,31)/b27-26+

Property Name	Value
Molecular Formula	C23H25Br1N6O10
Molecular Weight	624.08
AlogP	5.23
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	208.66
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C23H25Br1N6O10

Molecular Weight

624.08

AlogP

5.23

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

208.66

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	3618-72-2
NORMAN SUSDAT
FDA SRS	7S69658NN7
ChemSpider	20483921.0

Resources

Reference

CAS NUMBER

3618-72-2

NORMAN SUSDAT

FDA SRS

7S69658NN7

ChemSpider

20483921.0

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. DISPERSE BLUE 79:1

Structure

Physicochemical Descriptors

Cross References