EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	46GY4Y6567
EPA CompTox	DTXSID7024241

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

46GY4Y6567

EPA CompTox

DTXSID7024241


InChI Key	OQMBBFQZGJFLBU-UHFFFAOYSA-N
Smiles	Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F
InChI	InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

InChI Key

OQMBBFQZGJFLBU-UHFFFAOYSA-N

Smiles

Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F

InChI

InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3

Property Name	Value
Molecular Formula	C15H11Cl1F3N1O4
Molecular Weight	361.03
AlogP	5.46
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	61.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C15H11Cl1F3N1O4

Molecular Weight

361.03

AlogP

5.46

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

61.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	42874-03-3
NORMAN SUSDAT
FDA SRS	46GY4Y6567
PubChem	39327
ChemSpider	35974.0

Resources

Reference

CAS NUMBER

42874-03-3

NORMAN SUSDAT

FDA SRS

46GY4Y6567

PubChem

39327

ChemSpider

35974.0

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

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Structure

Physicochemical Descriptors

Cross References