EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9066415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9066415


InChI Key	OCBCKLNPFLODGO-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39(40)38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3

InChI Key

OCBCKLNPFLODGO-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOCC(O)COCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C39H80O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-39(40)38-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40H,3-38H2,1-2H3

Property Name	Value
Molecular Formula	C39H80O3
Molecular Weight	596.61
AlogP	12.9
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	38.0
Polar Surface Area	38.69
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C39H80O3

Molecular Weight

596.61

AlogP

12.9

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

38.0

Polar Surface Area

38.69

Heavy Atoms

42.0

Resources	Reference
CAS NUMBER	18794-74-6
NORMAN SUSDAT
PubChem	86791
ChemSpider	78289.0

Resources

Reference

CAS NUMBER

18794-74-6

NORMAN SUSDAT

PubChem

86791

ChemSpider

78289.0

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

2-PROPANOL, 1,3-BIS(OCTADECYLOXY)-

Structure

Physicochemical Descriptors

Cross References