EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40452726

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40452726


InChI Key	HSLTXCVJWGIWIS-UHFFFAOYSA-N
Smiles	CC(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C16H15ClO2/c1-11(2)19-15-9-5-13(6-10-15)16(18)12-3-7-14(17)8-4-12/h3-11H,1-2H3

InChI Key

HSLTXCVJWGIWIS-UHFFFAOYSA-N

Smiles

CC(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C16H15ClO2/c1-11(2)19-15-9-5-13(6-10-15)16(18)12-3-7-14(17)8-4-12/h3-11H,1-2H3

Property Name	Value
Molecular Formula	C16H15Cl1O2
Molecular Weight	274.08
AlogP	4.36
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H15Cl1O2

Molecular Weight

274.08

AlogP

4.36

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	154356-96-4
NORMAN SUSDAT
PubChem	11033076
ChemSpider	9208250.0

Resources

Reference

CAS NUMBER

154356-96-4

NORMAN SUSDAT

PubChem

11033076

ChemSpider

9208250.0

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...

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Last update: Monday, 3 November 2025

(4-CHLOROPHENYL){4-[(PROPAN-2-YL)OXY]PHENYL}METHANONE

Structure

Physicochemical Descriptors

Cross References