EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QEH394TY6Y
EPA CompTox	DTXSID6032354

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QEH394TY6Y

EPA CompTox

DTXSID6032354


InChI Key	JBDHZKLJNAIJNC-LLVKDONJSA-N
Smiles	C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F
InChI	InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

InChI Key

JBDHZKLJNAIJNC-LLVKDONJSA-N

Smiles

C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F

InChI

InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1

Property Name	Value
Molecular Formula	C17H13Cl1F1N1O4
Molecular Weight	349.05
AlogP	3.61
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	57.65
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H13Cl1F1N1O4

Molecular Weight

349.05

AlogP

3.61

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

57.65

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	105512-06-9
NORMAN SUSDAT
FDA SRS	QEH394TY6Y
PubChem	92431
ChemSpider	83449.0

Resources

Reference

CAS NUMBER

105512-06-9

NORMAN SUSDAT

FDA SRS

QEH394TY6Y

PubChem

92431

ChemSpider

83449.0

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

CLODINAFOP-PROPARGYL

Structure

Physicochemical Descriptors

Cross References