EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2I91K2LPXN
EPA CompTox	DTXSID0042111

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2I91K2LPXN

EPA CompTox

DTXSID0042111


InChI Key	WKGKFWXGAHXMCE-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)COc1ccc(Cl)cc1C
InChI	InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3

InChI Key

WKGKFWXGAHXMCE-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)COc1ccc(Cl)cc1C

InChI

InChI=1S/C15H21ClO4/c1-3-4-7-18-8-9-19-15(17)11-20-14-6-5-13(16)10-12(14)2/h5-6,10H,3-4,7-9,11H2,1-2H3

Property Name	Value
Molecular Formula	C15H21Cl1O4
Molecular Weight	300.11
AlogP	3.39
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	44.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H21Cl1O4

Molecular Weight

300.11

AlogP

3.39

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

44.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	19480-43-4
NORMAN SUSDAT
FDA SRS	2I91K2LPXN
PubChem	62736
ChemSpider	56480.0

Resources

Reference

CAS NUMBER

19480-43-4

NORMAN SUSDAT

FDA SRS

2I91K2LPXN

PubChem

62736

ChemSpider

56480.0

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

MCPA-BUTOTYL

Structure

Physicochemical Descriptors

Cross References