EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W86I18X716
EPA CompTox	DTXSID80195362

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W86I18X716

EPA CompTox

DTXSID80195362


InChI Key	AYJVGKWCGIYEAK-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cccnc1
InChI	InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3

InChI Key

AYJVGKWCGIYEAK-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)c1cccnc1

InChI

InChI=1S/C19H20ClNO5/c1-19(2,26-16-8-6-15(20)7-9-16)18(23)25-12-4-11-24-17(22)14-5-3-10-21-13-14/h3,5-10,13H,4,11-12H2,1-2H3

Property Name	Value
Molecular Formula	C19H20Cl1N1O5
Molecular Weight	377.1
AlogP	3.68
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	74.72
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H20Cl1N1O5

Molecular Weight

377.1

AlogP

3.68

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

74.72

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	42597-57-9
NORMAN SUSDAT
FDA SRS	W86I18X716
PubChem	68671
ChemSpider	61925.0

Resources

Reference

CAS NUMBER

42597-57-9

NORMAN SUSDAT

FDA SRS

W86I18X716

PubChem

68671

ChemSpider

61925.0

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

RONIFIBRATE

Structure

Physicochemical Descriptors

Cross References