EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TQ7GPE6LEE
EPA CompTox	DTXSID40160016

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TQ7GPE6LEE

EPA CompTox

DTXSID40160016


InChI Key	JHXCCDQIOYRZIM-UHFFFAOYSA-N
Smiles	COC1=CCC=C(C)C1
InChI	InChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h4-5H,3,6H2,1-2H3

InChI Key

JHXCCDQIOYRZIM-UHFFFAOYSA-N

Smiles

COC1=CCC=C(C)C1

InChI

InChI=1S/C8H12O/c1-7-4-3-5-8(6-7)9-2/h4-5H,3,6H2,1-2H3

Property Name	Value
Molecular Formula	C8H12O1
Molecular Weight	124.09
AlogP	2.26
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C8H12O1

Molecular Weight

124.09

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	13697-84-2
NORMAN SUSDAT
FDA SRS	TQ7GPE6LEE
PubChem	83667
ChemSpider	75490.0

Resources

Reference

CAS NUMBER

13697-84-2

NORMAN SUSDAT

FDA SRS

TQ7GPE6LEE

PubChem

83667

ChemSpider

75490.0

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

2,5-DIHYDRO-3-METHYLANISOLE

Structure

Physicochemical Descriptors

Cross References