EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6S59MOW77W
EPA CompTox	DTXSID70863341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6S59MOW77W

EPA CompTox

DTXSID70863341


InChI Key	GONWJZJNVDRECJ-UHFFFAOYSA-N
Smiles	CCCC(=O)C1=CC=CO1;CCCC(=O)c1occc1
InChI	InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

InChI Key

GONWJZJNVDRECJ-UHFFFAOYSA-N

Smiles

CCCC(=O)C1=CC=CO1;CCCC(=O)c1occc1

InChI

InChI=1S/C8H10O2/c1-2-4-7(9)8-5-3-6-10-8/h3,5-6H,2,4H2,1H3

Property Name	Value
Molecular Formula	C8H10O2
Molecular Weight	138.07
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	30.21
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H10O2

Molecular Weight

138.07

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

30.21

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	4208-57-5
NORMAN SUSDAT
FDA SRS	6S59MOW77W

Resources

Reference

CAS NUMBER

4208-57-5

NORMAN SUSDAT

FDA SRS

6S59MOW77W

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-BUTYRYLFURAN

Structure

Physicochemical Descriptors

Cross References