EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C34X3NFO1A
EPA CompTox	DTXSID80156296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C34X3NFO1A

EPA CompTox

DTXSID80156296


InChI Key	LXKCTPBHCJDSKC-UHFFFAOYSA-N
Smiles	CC(C)CCOC(C)OCCC(C)C
InChI	InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

InChI Key

LXKCTPBHCJDSKC-UHFFFAOYSA-N

Smiles

CC(C)CCOC(C)OCCC(C)C

InChI

InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

Property Name	Value
Molecular Formula	C12H26O2
Molecular Weight	202.19
AlogP	3.46
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H26O2

Molecular Weight

202.19

AlogP

3.46

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13002-09-0
NORMAN SUSDAT
FDA SRS	C34X3NFO1A
PubChem	83036
ChemSpider	74912.0

Resources

Reference

CAS NUMBER

13002-09-0

NORMAN SUSDAT

FDA SRS

C34X3NFO1A

PubChem

83036

ChemSpider

74912.0

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 DIISOAMYL ACETAL

Structure

Physicochemical Descriptors

Cross References