EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1068300

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1068300


InChI Key	WXZWIPLBXXXGGI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C37H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3

InChI Key

WXZWIPLBXXXGGI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOCOCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C37H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-37H2,1-2H3

Property Name	Value
Molecular Formula	C37H76O2
Molecular Weight	552.58
AlogP	13.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	36.0
Polar Surface Area	18.46
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C37H76O2

Molecular Weight

552.58

AlogP

13.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

36.0

Polar Surface Area

18.46

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	41344-25-6
NORMAN SUSDAT
PubChem	170495
ChemSpider	149066.0

Resources

Reference

CAS NUMBER

41344-25-6

NORMAN SUSDAT

PubChem

170495

ChemSpider

149066.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

OCTADECANE, 1,1'-[METHYLENEBIS(OXY)]BIS-

Structure

Physicochemical Descriptors

Cross References