EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RLE96JMU8C
EPA CompTox	DTXSID1057745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RLE96JMU8C

EPA CompTox

DTXSID1057745


InChI Key	RLKSQLJFGCDUOX-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(cc1)C(=O)CCCCl
InChI	InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

InChI Key

RLKSQLJFGCDUOX-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(cc1)C(=O)CCCCl

InChI

InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

Property Name	Value
Molecular Formula	C14H19Cl1O1
Molecular Weight	238.11
AlogP	4.19
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H19Cl1O1

Molecular Weight

238.11

AlogP

4.19

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	43076-61-5
NORMAN SUSDAT
FDA SRS	RLE96JMU8C
PubChem	2723694
ChemSpider	36024.0

Resources

Reference

CAS NUMBER

43076-61-5

NORMAN SUSDAT

FDA SRS

RLE96JMU8C

PubChem

2723694

ChemSpider

36024.0

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

4'-TERT-BUTYL-4-CHLOROBUTYROPHENONE

Structure

Physicochemical Descriptors

Cross References