EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1K100428BB
EPA CompTox	DTXSID70205247

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1K100428BB

EPA CompTox

DTXSID70205247


InChI Key	KIELJSVPUISYCI-UHFFFAOYSA-N
Smiles	CC(C)COC(C)OCC(C)C
InChI	InChI=1S/C10H22O2/c1-8(2)6-11-10(5)12-7-9(3)4/h8-10H,6-7H2,1-5H3

InChI Key

KIELJSVPUISYCI-UHFFFAOYSA-N

Smiles

CC(C)COC(C)OCC(C)C

InChI

InChI=1S/C10H22O2/c1-8(2)6-11-10(5)12-7-9(3)4/h8-10H,6-7H2,1-5H3

Property Name	Value
Molecular Formula	C10H22O2
Molecular Weight	174.16
AlogP	2.68
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	18.46
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H22O2

Molecular Weight

174.16

AlogP

2.68

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

18.46

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5669-09-0
NORMAN SUSDAT
FDA SRS	1K100428BB
PubChem	79753
ChemSpider	72052.0

Resources

Reference

CAS NUMBER

5669-09-0

NORMAN SUSDAT

FDA SRS

1K100428BB

PubChem

79753

ChemSpider

72052.0

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

ACETALDEHYDE DI-ISOBUTYLACETAL

Structure

Physicochemical Descriptors

Cross References