EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	14UH1JQP6L
EPA CompTox	DTXSID0023032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

14UH1JQP6L

EPA CompTox

DTXSID0023032


InChI Key	KYAKGJDISSNVPZ-UHFFFAOYSA-N
Smiles	Cn1c2c(n(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)cn2)c(=O)n(C)c1=O
InChI	InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

InChI Key

KYAKGJDISSNVPZ-UHFFFAOYSA-N

Smiles

Cn1c2c(n(CCOC(=O)C(C)(C)Oc3ccc(Cl)cc3)cn2)c(=O)n(C)c1=O

InChI

InChI=1S/C19H21ClN4O5/c1-19(2,29-13-7-5-12(20)6-8-13)17(26)28-10-9-24-11-21-15-14(24)16(25)23(4)18(27)22(15)3/h5-8,11H,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C19H21Cl1N4O5
Molecular Weight	420.12
AlogP	1.49
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	6.0
Polar Surface Area	97.35
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C19H21Cl1N4O5

Molecular Weight

420.12

AlogP

1.49

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

6.0

Polar Surface Area

97.35

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	54504-70-0
NORMAN SUSDAT
FDA SRS	14UH1JQP6L
PubChem	41109
ChemSpider	37521.0

Resources

Reference

CAS NUMBER

54504-70-0

NORMAN SUSDAT

FDA SRS

14UH1JQP6L

PubChem

41109

ChemSpider

37521.0

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

ETOFYLLINE CLOFIBRATE

Structure

Physicochemical Descriptors

Cross References