EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1U4923B12R
EPA CompTox	DTXSID0034857

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1U4923B12R

EPA CompTox

DTXSID0034857


InChI Key	OSUHJPCHFDQAIT-GFCCVEGCSA-N
Smiles	CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
InChI	InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1

InChI Key

OSUHJPCHFDQAIT-GFCCVEGCSA-N

Smiles

CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1

InChI

InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1

Property Name	Value
Molecular Formula	C19H17Cl1N2O4
Molecular Weight	372.09
AlogP	4.41
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	70.54
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H17Cl1N2O4

Molecular Weight

372.09

AlogP

4.41

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

70.54

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	100646-51-3
NORMAN SUSDAT
FDA SRS	1U4923B12R
PubChem	1617113
ChemSpider	1299878.0

Resources

Reference

CAS NUMBER

100646-51-3

NORMAN SUSDAT

FDA SRS

1U4923B12R

PubChem

1617113

ChemSpider

1299878.0

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

QUIZALOFOP-P-ETHYL

Structure

Physicochemical Descriptors

Cross References