EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	GJX6QY3946
EPA CompTox	DTXSID20158077

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

GJX6QY3946

EPA CompTox

DTXSID20158077


InChI Key	ZMMDXPSNHBJVFL-UHFFFAOYSA-N
Smiles	Cc1cc2c(Cc3ccc(C)cc3O2)cc1
InChI	InChI=1S/C15H14O/c1-10-3-5-12-9-13-6-4-11(2)8-15(13)16-14(12)7-10/h3-8H,9H2,1-2H3

InChI Key

ZMMDXPSNHBJVFL-UHFFFAOYSA-N

Smiles

Cc1cc2c(Cc3ccc(C)cc3O2)cc1

InChI

InChI=1S/C15H14O/c1-10-3-5-12-9-13-6-4-11(2)8-15(13)16-14(12)7-10/h3-8H,9H2,1-2H3

Property Name	Value
Molecular Formula	C15H14O1
Molecular Weight	210.1
AlogP	4.0
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H14O1

Molecular Weight

210.1

AlogP

4.0

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	13333-91-0
NORMAN SUSDAT
FDA SRS	GJX6QY3946
PubChem	83353
ChemSpider	75212.0

Resources

Reference

CAS NUMBER

13333-91-0

NORMAN SUSDAT

FDA SRS

GJX6QY3946

PubChem

83353

ChemSpider

75212.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

3,6-DIMETHYL-9H-XANTHENE

Structure

Physicochemical Descriptors

Cross References