EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L6W1BEW5ES
EPA CompTox	DTXSID60886281

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L6W1BEW5ES

EPA CompTox

DTXSID60886281


InChI Key	CAYHVMBQBLYQMT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC(CO)CCCCCCCCCC
InChI	InChI=1S/C24H50O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h24-25H,3-23H2,1-2H3

InChI Key

CAYHVMBQBLYQMT-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC(CO)CCCCCCCCCC

InChI

InChI=1S/C24H50O/c1-3-5-7-9-11-13-14-16-18-20-22-24(23-25)21-19-17-15-12-10-8-6-4-2/h24-25H,3-23H2,1-2H3

Property Name	Value
Molecular Formula	C24H50O1
Molecular Weight	354.39
AlogP	8.44
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	21.0
Polar Surface Area	20.23
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C24H50O1

Molecular Weight

354.39

AlogP

8.44

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

21.0

Polar Surface Area

20.23

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	58670-89-6
NORMAN SUSDAT
FDA SRS	L6W1BEW5ES
PubChem	93875
ChemSpider	84727.0

Resources

Reference

CAS NUMBER

58670-89-6

NORMAN SUSDAT

FDA SRS

L6W1BEW5ES

PubChem

93875

ChemSpider

84727.0

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

1-TETRADECANOL, 2-DECYL-

Structure

Physicochemical Descriptors

Cross References