EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PG4BLD3EJI
EPA CompTox	DTXSID80168839

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PG4BLD3EJI

EPA CompTox

DTXSID80168839


InChI Key	NBXLPPVOZWYADY-UHFFFAOYSA-N
Smiles	CCc1ccc(C)o1
InChI	InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

InChI Key

NBXLPPVOZWYADY-UHFFFAOYSA-N

Smiles

CCc1ccc(C)o1

InChI

InChI=1S/C7H10O/c1-3-7-5-4-6(2)8-7/h4-5H,3H2,1-2H3

Property Name	Value
Molecular Formula	C7H10O1
Molecular Weight	110.07
AlogP	2.15
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	13.14
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C7H10O1

Molecular Weight

110.07

AlogP

2.15

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

13.14

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	1703-52-2
NORMAN SUSDAT
FDA SRS	PG4BLD3EJI
PubChem	74346
ChemSpider	66942.0

Resources

Reference

CAS NUMBER

1703-52-2

NORMAN SUSDAT

FDA SRS

PG4BLD3EJI

PubChem

74346

ChemSpider

66942.0

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-ETHYL-5-METHYLFURAN

Structure

Physicochemical Descriptors

Cross References