EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W46C7TDG9K
EPA CompTox	DTXSID40143485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W46C7TDG9K

EPA CompTox

DTXSID40143485


InChI Key	FWWRTYBQQDXLDD-UHFFFAOYSA-N
Smiles	COc1c2ccccc2c(OC)cc1
InChI	InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3

InChI Key

FWWRTYBQQDXLDD-UHFFFAOYSA-N

Smiles

COc1c2ccccc2c(OC)cc1

InChI

InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3

Property Name	Value
Molecular Formula	C12H12O2
Molecular Weight	188.08
AlogP	2.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12O2

Molecular Weight

188.08

AlogP

2.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10075-62-4
NORMAN SUSDAT
FDA SRS	W46C7TDG9K
PubChem	82337
ChemSpider	74308.0

Resources

Reference

CAS NUMBER

10075-62-4

NORMAN SUSDAT

FDA SRS

W46C7TDG9K

PubChem

82337

ChemSpider

74308.0

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

1,4-DIMETHOXYNAPHTHALENE

Structure

Physicochemical Descriptors

Cross References