EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70989853

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70989853


InChI Key	NCSRTRFNBMMGKK-UHFFFAOYSA-N
Smiles	O(C1=C(C)CC=CC1)C
InChI	InChI=1/C8H12O/c1-7-5-3-4-6-8(7)9-2/h3-4H,5-6H2,1-2H3

InChI Key

NCSRTRFNBMMGKK-UHFFFAOYSA-N

Smiles

O(C1=C(C)CC=CC1)C

InChI

InChI=1/C8H12O/c1-7-5-3-4-6-8(7)9-2/h3-4H,5-6H2,1-2H3

Property Name	Value
Molecular Formula	C8H12O
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

C8H12O

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	69697-74-1
NORMAN SUSDAT
PubChem	3017955

Resources

Reference

CAS NUMBER

69697-74-1

NORMAN SUSDAT

PubChem

3017955

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

1-METHOXY-2-METHYLCYCLOHEXA-1,4-DIENE

Structure

Physicochemical Descriptors

Cross References