EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TQ7W6X66DE
EPA CompTox	DTXSID10176260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TQ7W6X66DE

EPA CompTox

DTXSID10176260


InChI Key	UALYCKSVHDYQRP-UHFFFAOYSA-N
Smiles	CC(=O)CCCCO
InChI	InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h7H,2-5H2,1H3

InChI Key

UALYCKSVHDYQRP-UHFFFAOYSA-N

Smiles

CC(=O)CCCCO

InChI

InChI=1S/C6H12O2/c1-6(8)4-2-3-5-7/h7H,2-5H2,1H3

Property Name	Value
Molecular Formula	C6H12O2
Molecular Weight	116.08
AlogP	0.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H12O2

Molecular Weight

116.08

AlogP

0.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	21856-89-3
NORMAN SUSDAT
FDA SRS	TQ7W6X66DE
PubChem	89077
ChemSpider	80379.0

Resources

Reference

CAS NUMBER

21856-89-3

NORMAN SUSDAT

FDA SRS

TQ7W6X66DE

PubChem

89077

ChemSpider

80379.0

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, 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

6-HYDROXYHEXAN-2-ONE

Structure

Physicochemical Descriptors

Cross References