EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	36X732P4P0
EPA CompTox	DTXSID00869972

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

36X732P4P0

EPA CompTox

DTXSID00869972


InChI Key	WQBIOEFDDDEARX-CHWSQXEVSA-N
Smiles	CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
InChI	InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1

InChI Key

WQBIOEFDDDEARX-CHWSQXEVSA-N

Smiles

CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O

InChI

InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1

Property Name	Value
Molecular Formula	C14H16Cl1N1O1
Molecular Weight	249.09
AlogP	2.99
Hydrogen Bond Acceptor	1.0
Polar Surface Area	20.31
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16Cl1N1O1

Molecular Weight

249.09

AlogP

2.99

Hydrogen Bond Acceptor

1.0

Polar Surface Area

20.31

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	148905-78-6
NORMAN SUSDAT
FDA SRS	36X732P4P0

Resources

Reference

CAS NUMBER

148905-78-6

NORMAN SUSDAT

FDA SRS

36X732P4P0

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

BEXLOSTERIDE

Structure

Physicochemical Descriptors

Cross References