EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10202432

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10202432


InChI Key	NIWZWPORQPHZPU-UHFFFAOYSA-N
Smiles	COc1cc(cc(OC)c1O)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C15H13ClO4/c1-19-12-7-10(8-13(20-2)15(12)18)14(17)9-3-5-11(16)6-4-9/h3-8,18H,1-2H3

InChI Key

NIWZWPORQPHZPU-UHFFFAOYSA-N

Smiles

COc1cc(cc(OC)c1O)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C15H13ClO4/c1-19-12-7-10(8-13(20-2)15(12)18)14(17)9-3-5-11(16)6-4-9/h3-8,18H,1-2H3

Property Name	Value
Molecular Formula	C15H13Cl1O4
Molecular Weight	292.05
AlogP	3.29
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H13Cl1O4

Molecular Weight

292.05

AlogP

3.29

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	54094-08-5
NORMAN SUSDAT
PubChem	104690
ChemSpider	94512.0

Resources

Reference

CAS NUMBER

54094-08-5

NORMAN SUSDAT

PubChem

104690

ChemSpider

94512.0

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-HYDROXY-3,5-DIMETHOXYPHENYL) KETONE

Structure

Physicochemical Descriptors

Cross References