EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	OI60IB203A
EPA CompTox	DTXSID0020022

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

OI60IB203A

EPA CompTox

DTXSID0020022


InChI Key	NUFNQYOELLVIPL-UHFFFAOYSA-N
Smiles	OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O
InChI	InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

InChI Key

NUFNQYOELLVIPL-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O

InChI

InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

Property Name	Value
Molecular Formula	C14H7Cl1F3N1O5
Molecular Weight	361.0
AlogP	4.76
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C14H7Cl1F3N1O5

Molecular Weight

361.0

AlogP

4.76

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	50594-66-6
NORMAN SUSDAT
FDA SRS	OI60IB203A
PubChem	44073
ChemSpider	40113.0

Resources

Reference

CAS NUMBER

50594-66-6

NORMAN SUSDAT

FDA SRS

OI60IB203A

PubChem

44073

ChemSpider

40113.0

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

Structure

Physicochemical Descriptors

Cross References