EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	77N0YTO8YM
EPA CompTox	DTXSID1035288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

77N0YTO8YM

EPA CompTox

DTXSID1035288


InChI Key	CSWBSLXBXRFNST-MQQKCMAXSA-N
Smiles	CC=CC=CCCCCCCCO
InChI	InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

InChI Key

CSWBSLXBXRFNST-MQQKCMAXSA-N

Smiles

CC=CC=CCCCCCCCO

InChI

InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-5,13H,6-12H2,1H3/b3-2+,5-4+

Property Name	Value
Molecular Formula	C12H22O1
Molecular Weight	182.17
AlogP	3.45
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H22O1

Molecular Weight

182.17

AlogP

3.45

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	33956-49-9
NORMAN SUSDAT
FDA SRS	77N0YTO8YM
PubChem	1787910
ChemSpider	1403270.0

Resources

Reference

CAS NUMBER

33956-49-9

NORMAN SUSDAT

FDA SRS

77N0YTO8YM

PubChem

1787910

ChemSpider

1403270.0

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

CODLELURE

Structure

Physicochemical Descriptors

Cross References