EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9261T4QE1K
EPA CompTox	DTXSID8041583

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9261T4QE1K

EPA CompTox

DTXSID8041583


InChI Key	AHGMXAFUHVRQAD-UHFFFAOYSA-N
Smiles	COC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O
InChI	InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3

InChI Key

AHGMXAFUHVRQAD-UHFFFAOYSA-N

Smiles

COC(=O)C1=C(C=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=C1)[N+]([O-])=O

InChI

InChI=1S/C15H9ClF3NO5/c1-24-14(21)10-7-9(3-4-12(10)20(22)23)25-13-5-2-8(6-11(13)16)15(17,18)19/h2-7H,1H3

Property Name	Value
Molecular Formula	C15H9ClF3NO5
Molecular Weight	375.01
AlogP	4.85
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	78.67
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C15H9ClF3NO5

Molecular Weight

375.01

AlogP

4.85

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

78.67

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	50594-67-7
NORMAN SUSDAT
FDA SRS	9261T4QE1K
PubChem	91642
ChemSpider	82745.0

Resources

Reference

CAS NUMBER

50594-67-7

NORMAN SUSDAT

FDA SRS

9261T4QE1K

PubChem

91642

ChemSpider

82745.0

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

ACIFLUORFEN-METHYL

Structure

Physicochemical Descriptors

Cross References