EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8068044

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8068044


InChI Key	SAOBGDZFYGSXJC-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCC#N)c(Cl)c1
InChI	InChI=1S/C24H19Cl2N5O4/c25-21-15-20(31(33)34)16-22(26)23(21)29-28-18-7-9-19(10-8-18)30(12-4-11-27)13-14-35-24(32)17-5-2-1-3-6-17/h1-3,5-10,15-16H,4,12-14H2/b29-28+

InChI Key

SAOBGDZFYGSXJC-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(Cl)c(N=Nc2ccc(cc2)N(CCOC(=O)c2ccccc2)CCC#N)c(Cl)c1

InChI

InChI=1S/C24H19Cl2N5O4/c25-21-15-20(31(33)34)16-22(26)23(21)29-28-18-7-9-19(10-8-18)30(12-4-11-27)13-14-35-24(32)17-5-2-1-3-6-17/h1-3,5-10,15-16H,4,12-14H2/b29-28+

Property Name	Value
Molecular Formula	C24H19Cl2N5O4
Molecular Weight	511.08
AlogP	6.89
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	10.0
Polar Surface Area	121.19
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C24H19Cl2N5O4

Molecular Weight

511.08

AlogP

6.89

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

10.0

Polar Surface Area

121.19

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	37672-70-1
NORMAN SUSDAT
PubChem	169948
ChemSpider	148619.0

Resources

Reference

CAS NUMBER

37672-70-1

NORMAN SUSDAT

PubChem

169948

ChemSpider

148619.0

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

PROPANENITRILE, 3-[[2-(BENZOYLOXY)ETHYL][4-[(2,6-DICHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-

Structure

Physicochemical Descriptors

Cross References