EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EEW35E6HOL
EPA CompTox	DTXSID80188734

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EEW35E6HOL

EPA CompTox

DTXSID80188734


InChI Key	MDMCODCJMHTFIZ-UHFFFAOYSA-N
Smiles	COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1
InChI	InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3

InChI Key

MDMCODCJMHTFIZ-UHFFFAOYSA-N

Smiles

COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1

InChI

InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3

Property Name	Value
Molecular Formula	C16H16O4
Molecular Weight	272.1
AlogP	2.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	66.76
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H16O4

Molecular Weight

272.1

AlogP

2.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

66.76

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	35241-55-5
NORMAN SUSDAT
FDA SRS	EEW35E6HOL
PubChem	169676
ChemSpider	148386.0

Resources

Reference

CAS NUMBER

35241-55-5

NORMAN SUSDAT

FDA SRS

EEW35E6HOL

PubChem

169676

ChemSpider

148386.0

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

1-(2,6-DIHYDROXY-4-METHOXYPHENYL)-3-PHENYLPROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References