EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6GT8657GUF
EPA CompTox	DTXSID3063916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6GT8657GUF

EPA CompTox

DTXSID3063916


InChI Key	CFQRBRGFNFRMBD-UHFFFAOYSA-N
Smiles	O=C(OCC(C)C)CCCCCCC
InChI	InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

InChI Key

CFQRBRGFNFRMBD-UHFFFAOYSA-N

Smiles

O=C(OCC(C)C)CCCCCCC

InChI

InChI=1/C12H24O2/c1-4-5-6-7-8-9-12(13)14-10-11(2)3/h11H,4-10H2,1-3H3

Property Name	Value
Molecular Formula	C12H24O2
Molecular Weight	200.18
AlogP	3.55
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H24O2

Molecular Weight

200.18

AlogP

3.55

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5461-06-3
NORMAN SUSDAT
FDA SRS	6GT8657GUF
PubChem	79582

Resources

Reference

CAS NUMBER

5461-06-3

NORMAN SUSDAT

FDA SRS

6GT8657GUF

PubChem

79582

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

ISOBUTYL OCTANOATE

Structure

Physicochemical Descriptors

Cross References