EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4066703

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4066703


InChI Key	COHDSNUKFGNOIB-UHFFFAOYSA-N
Smiles	CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C
InChI	InChI=1S/C24H27ClN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

InChI Key

COHDSNUKFGNOIB-UHFFFAOYSA-N

Smiles

CCOc1c(cc(NC(=O)C)c(c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-])N(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C24H27ClN6O10/c1-5-39-23-13-20(27-28-24-18(25)10-17(30(35)36)11-22(24)31(37)38)19(26-14(2)32)12-21(23)29(6-8-40-15(3)33)7-9-41-16(4)34/h10-13H,5-9H2,1-4H3,(H,26,32)

Property Name	Value
Molecular Formula	C24H27Cl1N6O10
Molecular Weight	594.15
AlogP	5.51
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	14.0
Polar Surface Area	208.66
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C24H27Cl1N6O10

Molecular Weight

594.15

AlogP

5.51

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

14.0

Polar Surface Area

208.66

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	21429-43-6
NORMAN SUSDAT
PubChem	88896
ChemSpider	80215.0

Resources

Reference

CAS NUMBER

21429-43-6

NORMAN SUSDAT

PubChem

88896

ChemSpider

80215.0

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

N-[5-[BIS[2-(ACETYLOXY)ETHYL]AMINO]-2-[2-(2-CHLORO-4,6-DINITROPHENYL)DIAZENYL]-4-ETHOXYPHENYL]ACETAMIDE (C.I. DISPERSE BLUE 79 (CL/ETHOXY))

Structure

Physicochemical Descriptors

Cross References