EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID50213042

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID50213042


InChI Key	IHEBZQKYPSMVBZ-UHFFFAOYSA-N
Smiles	CC1=COC=C2C(C=O)=CC=C12
InChI	InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

InChI Key

IHEBZQKYPSMVBZ-UHFFFAOYSA-N

Smiles

CC1=COC=C2C(C=O)=CC=C12

InChI

InChI=1S/C10H8O2/c1-7-5-12-6-10-8(4-11)2-3-9(7)10/h2-6H,1H3

Property Name	Value
Molecular Formula	C10H8O2
Molecular Weight	160.05
AlogP	2.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.21
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H8O2

Molecular Weight

160.05

AlogP

2.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.21

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	63661-79-0
NORMAN SUSDAT
PubChem	594452
ChemSpider	516766.0

Resources

Reference

CAS NUMBER

63661-79-0

NORMAN SUSDAT

PubChem

594452

ChemSpider

516766.0

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

CYCLOPENTA(C)PYRAN-7-CARBOXALDEHYDE, 4-METHYL-

Structure

Physicochemical Descriptors

Cross References