EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FF3TSN8UV2
EPA CompTox	DTXSID7032553

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FF3TSN8UV2

EPA CompTox

DTXSID7032553


InChI Key	PWNAWOCHVWERAR-UHFFFAOYSA-N
Smiles	ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1
InChI	InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

InChI Key

PWNAWOCHVWERAR-UHFFFAOYSA-N

Smiles

ClC1=C(CN(CC)C2=C([N+]([O-])=O)C=C(C(F)(F)F)C=C2[N+]([O-])=O)C(F)=CC=C1

InChI

InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3

Property Name	Value
Molecular Formula	C16H12Cl1F4N3O4
Molecular Weight	421.05
AlogP	5.34
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	89.52
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C16H12Cl1F4N3O4

Molecular Weight

421.05

AlogP

5.34

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

89.52

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	62924-70-3
NORMAN SUSDAT
FDA SRS	FF3TSN8UV2
PubChem	62210
ChemSpider	56023.0

Resources

Reference

CAS NUMBER

62924-70-3

NORMAN SUSDAT

FDA SRS

FF3TSN8UV2

PubChem

62210

ChemSpider

56023.0

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

FLUMETRALIN

Structure

Physicochemical Descriptors

Cross References