EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	526SFV7M3B
EPA CompTox	DTXSID60865071

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

526SFV7M3B

EPA CompTox

DTXSID60865071


InChI Key	HCHHIPCZJSRFRT-UHFFFAOYSA-N
Smiles	CCOCCC(C)CCCC(C)C
InChI	InChI=1S/C12H26O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3

InChI Key

HCHHIPCZJSRFRT-UHFFFAOYSA-N

Smiles

CCOCCC(C)CCCC(C)C

InChI

InChI=1S/C12H26O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h11-12H,5-10H2,1-4H3

Property Name	Value
Molecular Formula	C12H26O1
Molecular Weight	186.2
AlogP	3.88
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	9.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H26O1

Molecular Weight

186.2

AlogP

3.88

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

9.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	22810-10-2
NORMAN SUSDAT
FDA SRS	526SFV7M3B
PubChem	90843
ChemSpider	82025.0

Resources

Reference

CAS NUMBER

22810-10-2

NORMAN SUSDAT

FDA SRS

526SFV7M3B

PubChem

90843

ChemSpider

82025.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

OCTANE, 1-ETHOXY-3,7-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References