EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9068299

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9068299


InChI Key	ULRBLBJOUQEKLL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOc1c(Cl)cc(NN=C(C#N)C#N)cc1
InChI	InChI=1S/C27H41ClN4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27-19-18-24(21-26(27)28)31-32-25(22-29)23-30/h18-19,21,31H,2-17,20H2,1H3

InChI Key

ULRBLBJOUQEKLL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOc1c(Cl)cc(NN=C(C#N)C#N)cc1

InChI

InChI=1S/C27H41ClN4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-27-19-18-24(21-26(27)28)31-32-25(22-29)23-30/h18-19,21,31H,2-17,20H2,1H3

Property Name	Value
Molecular Formula	C27H41Cl1N4O1
Molecular Weight	472.3
AlogP	8.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	81.2
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H41Cl1N4O1

Molecular Weight

472.3

AlogP

8.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

81.2

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	41319-88-4
NORMAN SUSDAT
PubChem	170491
ChemSpider	149062.0

Resources

Reference

CAS NUMBER

41319-88-4

NORMAN SUSDAT

PubChem

170491

ChemSpider

149062.0

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

PROPANEDINITRILE, [[3-CHLORO-4-(OCTADECYLOXY)PHENYL]HYDRAZONO]-

Structure

Physicochemical Descriptors

Cross References