EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	89PUE1O508
EPA CompTox	DTXSID30187353

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

89PUE1O508

EPA CompTox

DTXSID30187353


InChI Key	JAMIQGJXDPTFJL-UHFFFAOYSA-N
Smiles	CCCCCCOC(CCCCC)OCCCCCC
InChI	InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3

InChI Key

JAMIQGJXDPTFJL-UHFFFAOYSA-N

Smiles

CCCCCCOC(CCCCC)OCCCCCC

InChI

InChI=1S/C18H38O2/c1-4-7-10-13-16-19-18(15-12-9-6-3)20-17-14-11-8-5-2/h18H,4-17H2,1-3H3

Property Name	Value
Molecular Formula	C18H38O2
Molecular Weight	286.29
AlogP	6.09
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	18.46
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H38O2

Molecular Weight

286.29

AlogP

6.09

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

18.46

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	33673-65-3
NORMAN SUSDAT
FDA SRS	89PUE1O508
PubChem	118530
ChemSpider	105939.0

Resources

Reference

CAS NUMBER

33673-65-3

NORMAN SUSDAT

FDA SRS

89PUE1O508

PubChem

118530

ChemSpider

105939.0

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

HEXANAL DIHEXYL ACETAL

Structure

Physicochemical Descriptors

Cross References