EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EVU6EX9G8H
EPA CompTox	DTXSID20203278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EVU6EX9G8H

EPA CompTox

DTXSID20203278


InChI Key	WWBGWPHHLRSTFI-UHFFFAOYSA-N
Smiles	O=C1C=CC=2C=CC=C3C=CC=C1C32
InChI	InChI=1/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H

InChI Key

WWBGWPHHLRSTFI-UHFFFAOYSA-N

Smiles

O=C1C=CC=2C=CC=C3C=CC=C1C32

InChI

InChI=1/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H

Property Name	Value
Molecular Formula	C13H8O
Molecular Weight	180.06
AlogP	3.05
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H8O

Molecular Weight

180.06

AlogP

3.05

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	548-39-0
NORMAN SUSDAT
FDA SRS	EVU6EX9G8H
PubChem	11050

Resources

Reference

CAS NUMBER

548-39-0

NORMAN SUSDAT

FDA SRS

EVU6EX9G8H

PubChem

11050

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

PHENALEN-1-ONE

Structure

Physicochemical Descriptors

Cross References