EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U58JRT3EVM
EPA CompTox	DTXSID4066412

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U58JRT3EVM

EPA CompTox

DTXSID4066412


InChI Key	LTMXHUUHBSCKEK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)CC
InChI	InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3

InChI Key

LTMXHUUHBSCKEK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)CC

InChI

InChI=1S/C16H32O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)4-2/h3-15H2,1-2H3

Property Name	Value
Molecular Formula	C16H32O1
Molecular Weight	240.25
AlogP	5.67
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H32O1

Molecular Weight

240.25

AlogP

5.67

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	18787-64-9
NORMAN SUSDAT
FDA SRS	U58JRT3EVM
PubChem	87789
ChemSpider	79026.0

Resources

Reference

CAS NUMBER

18787-64-9

NORMAN SUSDAT

FDA SRS

U58JRT3EVM

PubChem

87789

ChemSpider

79026.0

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

3-HEXADECANONE

Structure

Physicochemical Descriptors

Cross References