EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8U54U639VI
EPA CompTox	DTXSID2021993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8U54U639VI

EPA CompTox

DTXSID2021993


InChI Key	TXCDCPKCNAJMEE-UHFFFAOYSA-N
Smiles	C1=CC=CC2=C1OC3=CC=CC=C23
InChI	InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChI Key

TXCDCPKCNAJMEE-UHFFFAOYSA-N

Smiles

C1=CC=CC2=C1OC3=CC=CC=C23

InChI

InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

Property Name	Value
Molecular Formula	C12H8O1
Molecular Weight	168.06
AlogP	3.59
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H8O1

Molecular Weight

168.06

AlogP

3.59

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	132-64-9
NORMAN SUSDAT
FDA SRS	8U54U639VI
PubChem	568
ChemSpider	551.0

Resources

Reference

CAS NUMBER

132-64-9

NORMAN SUSDAT

FDA SRS

8U54U639VI

PubChem

568

ChemSpider

551.0

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

DIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References