EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	483ZJQ5QFX
EPA CompTox	DTXSID4040349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

483ZJQ5QFX

EPA CompTox

DTXSID4040349


InChI Key	HKEDNNONOKONNF-UHFFFAOYNA-N
Smiles	CCCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
InChI	InChI=1S/C15H19Cl3O4/c1-3-4-5-20-6-7-21-15(19)10(2)22-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3/t10-/m0/s1

InChI Key

HKEDNNONOKONNF-UHFFFAOYNA-N

Smiles

CCCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl

InChI

InChI=1S/C15H19Cl3O4/c1-3-4-5-20-6-7-21-15(19)10(2)22-14-9-12(17)11(16)8-13(14)18/h8-10H,3-7H2,1-2H3/t10-/m0/s1

Property Name	Value
Molecular Formula	C15H19Cl3O4
Molecular Weight	368.03
AlogP	4.77
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	44.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H19Cl3O4

Molecular Weight

368.03

AlogP

4.77

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

44.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	19398-13-1
NORMAN SUSDAT
FDA SRS	483ZJQ5QFX
ChemSpider	78363.0

Resources

Reference

CAS NUMBER

19398-13-1

NORMAN SUSDAT

FDA SRS

483ZJQ5QFX

ChemSpider

78363.0

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

FENOPROP-BUTOTYL

Structure

Physicochemical Descriptors

Cross References