EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8H1B3CW0B
EPA CompTox	DTXSID5034773

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8H1B3CW0B

EPA CompTox

DTXSID5034773


InChI Key	NJPPVKZQTLUDBO-UHFFFAOYSA-N
Smiles	FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
InChI	InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

InChI Key

NJPPVKZQTLUDBO-UHFFFAOYSA-N

Smiles

FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl

InChI

InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)

Property Name	Value
Molecular Formula	C17H9Cl1F8N2O4
Molecular Weight	492.01
AlogP	5.97
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	83.64
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C17H9Cl1F8N2O4

Molecular Weight

492.01

AlogP

5.97

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

83.64

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	116714-46-6
NORMAN SUSDAT
FDA SRS	Z8H1B3CW0B
PubChem	93541
ChemSpider	84442.0

Resources

Reference

CAS NUMBER

116714-46-6

NORMAN SUSDAT

FDA SRS

Z8H1B3CW0B

PubChem

93541

ChemSpider

84442.0

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

NOVALURON

Structure

Physicochemical Descriptors

Cross References