EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UXU73R3HY4
EPA CompTox	DTXSID30190903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UXU73R3HY4

EPA CompTox

DTXSID30190903


InChI Key	NAIUVEYPIKQZIB-UHFFFAOYSA-N
Smiles	CCc1cc(CC)c(O)c(C(=O)C)c1O
InChI	InChI=1S/C12H16O3/c1-4-8-6-9(5-2)12(15)10(7(3)13)11(8)14/h6,14-15H,4-5H2,1-3H3

InChI Key

NAIUVEYPIKQZIB-UHFFFAOYSA-N

Smiles

CCc1cc(CC)c(O)c(C(=O)C)c1O

InChI

InChI=1S/C12H16O3/c1-4-8-6-9(5-2)12(15)10(7(3)13)11(8)14/h6,14-15H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C12H16O3
Molecular Weight	208.11
AlogP	2.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	57.53
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16O3

Molecular Weight

208.11

AlogP

2.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

57.53

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	37467-65-5
NORMAN SUSDAT
FDA SRS	UXU73R3HY4
PubChem	3015915
ChemSpider	2283956.0

Resources

Reference

CAS NUMBER

37467-65-5

NORMAN SUSDAT

FDA SRS

UXU73R3HY4

PubChem

3015915

ChemSpider

2283956.0

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-(3,5-DIETHYL-2,6-DIHYDROXYPHENYL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References