EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	39020BUT1D
EPA CompTox	DTXSID1062338

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

39020BUT1D

EPA CompTox

DTXSID1062338


InChI Key	OBGBGHKYJAOXRR-UHFFFAOYSA-N
Smiles	COC1=CC(=O)C2=C(C=CC=C2)C1=O
InChI	InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3

InChI Key

OBGBGHKYJAOXRR-UHFFFAOYSA-N

Smiles

COC1=CC(=O)C2=C(C=CC=C2)C1=O

InChI

InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3

Property Name	Value
Molecular Formula	C11H8O3
Molecular Weight	188.05
AlogP	1.6
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	43.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H8O3

Molecular Weight

188.05

AlogP

1.6

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

43.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2348-82-5
NORMAN SUSDAT
FDA SRS	39020BUT1D
PubChem	16871
ChemSpider	15987.0

Resources

Reference

CAS NUMBER

2348-82-5

NORMAN SUSDAT

FDA SRS

39020BUT1D

PubChem

16871

ChemSpider

15987.0

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-METHOXY-1,4-NAPHTHOQUINONE

Structure

Physicochemical Descriptors

Cross References