EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70732684

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70732684


InChI Key	CULIYQPRUGMRRT-WCWDXBQESA-N
Smiles	CCN(CC)c1cc(NC(=O)CCl)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C19H19ClN6O3/c1-3-25(4-2)14-5-8-17(18(10-14)22-19(27)11-20)24-23-16-7-6-15(26(28)29)9-13(16)12-21/h5-10H,3-4,11H2,1-2H3,(H,22,27)

InChI Key

CULIYQPRUGMRRT-WCWDXBQESA-N

Smiles

CCN(CC)c1cc(NC(=O)CCl)c(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N

InChI

InChI=1S/C19H19ClN6O3/c1-3-25(4-2)14-5-8-17(18(10-14)22-19(27)11-20)24-23-16-7-6-15(26(28)29)9-13(16)12-21/h5-10H,3-4,11H2,1-2H3,(H,22,27)

Property Name	Value
Molecular Formula	C19H19Cl1N6O3
Molecular Weight	414.12
AlogP	5.55
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	127.48
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H19Cl1N6O3

Molecular Weight

414.12

AlogP

5.55

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

127.48

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	64294-88-8
NORMAN SUSDAT
ChemSpider	23351955.0

Resources

Reference

CAS NUMBER

64294-88-8

NORMAN SUSDAT

ChemSpider

23351955.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-N-{2-[(E)-(2-CYANO-4-NITROPHENYL)DIAZENYL]-5-(DIETHYLAMINO)PHENYL}ACETAMIDE

Structure

Physicochemical Descriptors

Cross References