EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B3CNH05Z42
EPA CompTox	DTXSID90185779

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B3CNH05Z42

EPA CompTox

DTXSID90185779


InChI Key	HTOZHTBIOGGHDJ-UHFFFAOYSA-N
Smiles	CCCCC(=O)C1=CC=CO1;CCCCC(=O)c1occc1
InChI	InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

InChI Key

HTOZHTBIOGGHDJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

Property Name	Value
Molecular Formula	C9H12O2
Molecular Weight	152.08
AlogP	2.65
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	30.21
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12O2

Molecular Weight

152.08

AlogP

2.65

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

30.21

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	3194-17-0
NORMAN SUSDAT
FDA SRS	B3CNH05Z42

Resources

Reference

CAS NUMBER

3194-17-0

NORMAN SUSDAT

FDA SRS

B3CNH05Z42

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-PENTANOYLFURAN

Structure

Physicochemical Descriptors

Cross References