EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UV3GO1D90J
EPA CompTox	DTXSID5059533

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UV3GO1D90J

EPA CompTox

DTXSID5059533


InChI Key	LUJMEECXHPYQOF-UHFFFAOYSA-N
Smiles	CC(=O)c1cccc(O)c1
InChI	InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

InChI Key

LUJMEECXHPYQOF-UHFFFAOYSA-N

Smiles

CC(=O)c1cccc(O)c1

InChI

InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

Property Name	Value
Molecular Formula	C8H8O2
Molecular Weight	136.05
AlogP	1.59
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	37.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H8O2

Molecular Weight

136.05

AlogP

1.59

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

37.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	121-71-1
NORMAN SUSDAT
FDA SRS	UV3GO1D90J
PubChem	8487
ChemSpider	8174.0

Resources

Reference

CAS NUMBER

121-71-1

NORMAN SUSDAT

FDA SRS

UV3GO1D90J

PubChem

8487

ChemSpider

8174.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

ETHANONE, 1-(3-HYDROXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References