EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90183316

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90183316


InChI Key	KZQLMLVBFLOKDS-UHFFFAOYSA-N
Smiles	Cc1c(C)c2c(oc3c2cccc3)cc1
InChI	InChI=1S/C14H12O/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8H,1-2H3

InChI Key

KZQLMLVBFLOKDS-UHFFFAOYSA-N

Smiles

Cc1c(C)c2c(oc3c2cccc3)cc1

InChI

InChI=1S/C14H12O/c1-9-7-8-13-14(10(9)2)11-5-3-4-6-12(11)15-13/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C14H12O1
Molecular Weight	196.09
AlogP	4.2
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H12O1

Molecular Weight

196.09

AlogP

4.2

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	29062-95-1
NORMAN SUSDAT
PubChem	3015450
ChemSpider	2283591.0

Resources

Reference

CAS NUMBER

29062-95-1

NORMAN SUSDAT

PubChem

3015450

ChemSpider

2283591.0

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

DIMETHYLDIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References