EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	584A0O55XM
EPA CompTox	DTXSID70969433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

584A0O55XM

EPA CompTox

DTXSID70969433


InChI Key	GVALVWDQPXGPCE-UHFFFAOYSA-N
Smiles	Oc1cc2CCNC(COc3ccc(Cl)cc3)c2cc1O
InChI	InChI=1S/C16H16ClNO3/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2

InChI Key

GVALVWDQPXGPCE-UHFFFAOYSA-N

Smiles

Oc1cc2CCNC(COc3ccc(Cl)cc3)c2cc1O

InChI

InChI=1S/C16H16ClNO3/c17-11-1-3-12(4-2-11)21-9-14-13-8-16(20)15(19)7-10(13)5-6-18-14/h1-4,7-8,14,18-20H,5-6,9H2

Property Name	Value
Molecular Formula	C16H16Cl1N1O3
Molecular Weight	305.08
AlogP	3.02
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	61.72
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H16Cl1N1O3

Molecular Weight

305.08

AlogP

3.02

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

61.72

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	54340-63-5
NORMAN SUSDAT
FDA SRS	584A0O55XM

Resources

Reference

CAS NUMBER

54340-63-5

NORMAN SUSDAT

FDA SRS

584A0O55XM

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

CLOFEVERINE

Structure

Physicochemical Descriptors

Cross References