EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7070470

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7070470


InChI Key	DQUNXALCFQCDEO-UHFFFAOYSA-N
Smiles	CCC(=O)Nc1c(cc(OC)c(c1)N(CCOCCC#N)CCOCCC#N)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C26H29ClN8O8/c1-3-25(36)30-20-16-22(33(8-12-42-10-4-6-28)9-13-43-11-5-7-29)24(41-2)17-21(20)31-32-26-19(27)14-18(34(37)38)15-23(26)35(39)40/h14-17H,3-5,8-13H2,1-2H3,(H,30,36)/b32-31+

InChI Key

DQUNXALCFQCDEO-UHFFFAOYSA-N

Smiles

CCC(=O)Nc1c(cc(OC)c(c1)N(CCOCCC#N)CCOCCC#N)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C26H29ClN8O8/c1-3-25(36)30-20-16-22(33(8-12-42-10-4-6-28)9-13-43-11-5-7-29)24(41-2)17-21(20)31-32-26-19(27)14-18(34(37)38)15-23(26)35(39)40/h14-17H,3-5,8-13H2,1-2H3,(H,30,36)/b32-31+

Property Name	Value
Molecular Formula	C26H29Cl1N8O8
Molecular Weight	616.18
AlogP	6.25
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	222.1
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C26H29Cl1N8O8

Molecular Weight

616.18

AlogP

6.25

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

222.1

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	66693-26-3
NORMAN SUSDAT
PubChem	105377
ChemSpider	95040.0

Resources

Reference

CAS NUMBER

66693-26-3

NORMAN SUSDAT

PubChem

105377

ChemSpider

95040.0

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

PROPANAMIDE, N-[5-[BIS[2-(2-CYANOETHOXY)ETHYL]AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-

Structure

Physicochemical Descriptors

Cross References