EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E99C7TUW20
EPA CompTox	DTXSID0034774

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E99C7TUW20

EPA CompTox

DTXSID0034774


InChI Key	YTYGAJLZOJPJGH-UHFFFAOYSA-N
Smiles	OC(N=C(O)c1c(F)cccc1F)=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F
InChI	InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)

InChI Key

YTYGAJLZOJPJGH-UHFFFAOYSA-N

Smiles

OC(N=C(O)c1c(F)cccc1F)=Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F

InChI

InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)

Property Name	Value
Molecular Formula	C17H7Cl2F9N2O3
Molecular Weight	527.97
AlogP	6.83
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	74.41
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C17H7Cl2F9N2O3

Molecular Weight

527.97

AlogP

6.83

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

74.41

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	121451-02-3
NORMAN SUSDAT
FDA SRS	E99C7TUW20
PubChem	9828359
ChemSpider	8004099.0

Resources

Reference

CAS NUMBER

121451-02-3

NORMAN SUSDAT

FDA SRS

E99C7TUW20

PubChem

9828359

ChemSpider

8004099.0

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

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