EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0S9SLS3L93
EPA CompTox	DTXSID1022841

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0S9SLS3L93

EPA CompTox

DTXSID1022841


InChI Key	CXQGFLBVUNUQIA-UHFFFAOYSA-N
Smiles	CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChI	InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

InChI Key

CXQGFLBVUNUQIA-UHFFFAOYSA-N

Smiles

CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1

InChI

InChI=1S/C16H22ClNO4/c1-16(2,22-13-9-7-12(17)8-10-13)15(20)21-11-5-6-14(19)18(3)4/h7-10H,5-6,11H2,1-4H3

Property Name	Value
Molecular Formula	C16H22Cl1N1O4
Molecular Weight	327.12
AlogP	2.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	55.84
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H22Cl1N1O4

Molecular Weight

327.12

AlogP

2.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

55.84

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	26717-47-5
NORMAN SUSDAT
FDA SRS	0S9SLS3L93
PubChem	160134
ChemSpider	140758.0

Resources

Reference

CAS NUMBER

26717-47-5

NORMAN SUSDAT

FDA SRS

0S9SLS3L93

PubChem

160134

ChemSpider

140758.0

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

CLOFIBRIDE

Structure

Physicochemical Descriptors

Cross References