EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40951769

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40951769


InChI Key	MULUCORRSAVKOA-UHFFFAOYSA-N
Smiles	C#CC(O)(C)CCCC(C)CCCC(C)CCCC(C)C
InChI	InChI=1/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3

InChI Key

MULUCORRSAVKOA-UHFFFAOYSA-N

Smiles

C#CC(O)(C)CCCC(C)CCCC(C)CCCC(C)C

InChI

InChI=1/C20H38O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h1,17-19,21H,8-16H2,2-6H3

Property Name	Value
Molecular Formula	C20H38O
Molecular Weight	294.29
AlogP	5.81
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H38O

Molecular Weight

294.29

AlogP

5.81

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	29171-23-1
NORMAN SUSDAT
PubChem	119867

Resources

Reference

CAS NUMBER

29171-23-1

NORMAN SUSDAT

PubChem

119867

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

3,7,11,15-TETRAMETHYLHEXADEC-1-YN-3-OL

Structure

Physicochemical Descriptors

Cross References