EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BP6251A20Q
EPA CompTox	DTXSID1057953

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BP6251A20Q

EPA CompTox

DTXSID1057953


InChI Key	YXIIPOGUBVYZIW-UHFFFAOYSA-N
Smiles	Cn1nc(c(Cl)c1OC(F)F)-c1cc(OCC(O)=O)c(Cl)cc1F
InChI	InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)

InChI Key

YXIIPOGUBVYZIW-UHFFFAOYSA-N

Smiles

Cn1nc(c(Cl)c1OC(F)F)-c1cc(OCC(O)=O)c(Cl)cc1F

InChI

InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)

Property Name	Value
Molecular Formula	C13H9Cl2F3N2O4
Molecular Weight	383.99
AlogP	3.6
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	73.58
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C13H9Cl2F3N2O4

Molecular Weight

383.99

AlogP

3.6

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

73.58

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	129630-17-7
NORMAN SUSDAT
FDA SRS	BP6251A20Q
PubChem	15672202
ChemSpider	10619119.0

Resources

Reference

CAS NUMBER

129630-17-7

NORMAN SUSDAT

FDA SRS

BP6251A20Q

PubChem

15672202

ChemSpider

10619119.0

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

Cross References