EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KF2MBS3542
EPA CompTox	DTXSID50235123

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KF2MBS3542

EPA CompTox

DTXSID50235123


InChI Key	KKRKAZCBHKJVEY-QVIHXGFCSA-N
Smiles	CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)CCl)CCOC(=O)CCl
InChI	InChI=1S/C24H25BrCl2N6O10/c1-3-41-21-11-18(29-30-24-16(25)8-15(32(37)38)9-20(24)33(39)40)17(28-14(2)34)10-19(21)31(4-6-42-22(35)12-26)5-7-43-23(36)13-27/h8-11H,3-7,12-13H2,1-2H3,(H,28,34)/b30-29+

InChI Key

KKRKAZCBHKJVEY-QVIHXGFCSA-N

Smiles

CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(cc(cc1Br)[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)CCl)CCOC(=O)CCl

InChI

InChI=1S/C24H25BrCl2N6O10/c1-3-41-21-11-18(29-30-24-16(25)8-15(32(37)38)9-20(24)33(39)40)17(28-14(2)34)10-19(21)31(4-6-42-22(35)12-26)5-7-43-23(36)13-27/h8-11H,3-7,12-13H2,1-2H3,(H,28,34)/b30-29+

Property Name	Value
Molecular Formula	C24H25Br1Cl2N6O10
Molecular Weight	706.02
AlogP	6.06
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	208.66
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C24H25Br1Cl2N6O10

Molecular Weight

706.02

AlogP

6.06

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

208.66

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	85851-54-3
NORMAN SUSDAT
FDA SRS	KF2MBS3542
ChemSpider	35766565.0

Resources

Reference

CAS NUMBER

85851-54-3

NORMAN SUSDAT

FDA SRS

KF2MBS3542

ChemSpider

35766565.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

((5-(ACETYLAMINO)-4-((2-BROMO-4,6-DINITROPHENYL)AZO)-2-ETHOXYPHENYL)IMINO)DI-2,1-ETHANEDIYL BIS(CHLOROACETATE)

Structure

Physicochemical Descriptors

Cross References