EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FA4D1EJ7S3
EPA CompTox	DTXSID00976296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FA4D1EJ7S3

EPA CompTox

DTXSID00976296


InChI Key	XLTFRTTTZWMJJQ-UHFFFAOYSA-N
Smiles	O1C=2C=CC=CC2C=3C=CC=C(C13)C
InChI	InChI=1/C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3

InChI Key

XLTFRTTTZWMJJQ-UHFFFAOYSA-N

Smiles

O1C=2C=CC=CC2C=3C=CC=C(C13)C

InChI

InChI=1/C13H10O/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3

Property Name	Value
Molecular Formula	C13H10O
Molecular Weight	182.07
AlogP	3.89
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H10O

Molecular Weight

182.07

AlogP

3.89

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	7320-53-8
NORMAN SUSDAT
FDA SRS	FA4D1EJ7S3
PubChem	43489

Resources

Reference

CAS NUMBER

7320-53-8

NORMAN SUSDAT

FDA SRS

FA4D1EJ7S3

PubChem

43489

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

4-METHYLDIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References