EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9W557V4RYA
EPA CompTox	DTXSID7032557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9W557V4RYA

EPA CompTox

DTXSID7032557


InChI Key	YYJNOYZRYGDPNH-MFKUBSTISA-N
Smiles	Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C
InChI	InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

InChI Key

YYJNOYZRYGDPNH-MFKUBSTISA-N

Smiles

Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C

InChI

InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+

Property Name	Value
Molecular Formula	C24H27N3O4
Molecular Weight	421.2
AlogP	5.03
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	7.0
Polar Surface Area	74.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C24H27N3O4

Molecular Weight

421.2

AlogP

5.03

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

7.0

Polar Surface Area

74.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	134098-61-6
NORMAN SUSDAT
FDA SRS	9W557V4RYA
PubChem	9576412
ChemSpider	7850857.0

Resources

Reference

CAS NUMBER

134098-61-6

NORMAN SUSDAT

FDA SRS

9W557V4RYA

PubChem

9576412

ChemSpider

7850857.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

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