EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UXV5BK8TF2
EPA CompTox	DTXSID90206630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UXV5BK8TF2

EPA CompTox

DTXSID90206630


InChI Key	LLBBBYLDTDJMNU-UHFFFAOYSA-N
Smiles	CCC(=O)c1c(O)cc(O)cc1
InChI	InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3

InChI Key

LLBBBYLDTDJMNU-UHFFFAOYSA-N

Smiles

CCC(=O)c1c(O)cc(O)cc1

InChI

InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.06
AlogP	1.69
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.06

AlogP

1.69

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5792-36-9
NORMAN SUSDAT
FDA SRS	UXV5BK8TF2
PubChem	79856
ChemSpider	72148.0

Resources

Reference

CAS NUMBER

5792-36-9

NORMAN SUSDAT

FDA SRS

UXV5BK8TF2

PubChem

79856

ChemSpider

72148.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2',4'-DIHYDROXYPROPIOPHENONE

Structure

Physicochemical Descriptors

Cross References