EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54CSW9U08K
EPA CompTox	DTXSID2034598

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54CSW9U08K

EPA CompTox

DTXSID2034598


InChI Key	PQKBPHSEKWERTG-LLVKDONJSA-N
Smiles	CCOC(=O)[C@@H](C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1
InChI	InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1

InChI Key

PQKBPHSEKWERTG-LLVKDONJSA-N

Smiles

CCOC(=O)[C@@H](C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

InChI

InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m1/s1

Property Name	Value
Molecular Formula	C18H16ClNO5
Molecular Weight	361.07
AlogP	4.6
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	70.79
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H16ClNO5

Molecular Weight

361.07

AlogP

4.6

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

70.79

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	71283-80-2
NORMAN SUSDAT
FDA SRS	54CSW9U08K
PubChem	91707

Resources

Reference

CAS NUMBER

71283-80-2

NORMAN SUSDAT

FDA SRS

54CSW9U08K

PubChem

91707

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

FENOXAPROP-P-ETHYL

Structure

Physicochemical Descriptors

Cross References