EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1800H64066
EPA CompTox	DTXSID2042066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1800H64066

EPA CompTox

DTXSID2042066


InChI Key	CFSSWEQYBLCBLH-UHFFFAOYSA-N
Smiles	OCCCCCCCCCCCCCC(C)C
InChI	InChI=1/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3

InChI Key

CFSSWEQYBLCBLH-UHFFFAOYSA-N

Smiles

OCCCCCCCCCCCCCC(C)C

InChI

InChI=1/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3

Property Name	Value
Molecular Formula	C16H34O
Molecular Weight	242.26
AlogP	5.32
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	20.23
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H34O

Molecular Weight

242.26

AlogP

5.32

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

20.23

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	36311-34-9
NORMAN SUSDAT
FDA SRS	1800H64066
PubChem	5283265

Resources

Reference

CAS NUMBER

36311-34-9

NORMAN SUSDAT

FDA SRS

1800H64066

PubChem

5283265

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

ISOHEXADECANOL

Structure

Physicochemical Descriptors

Cross References