EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BB4MMD765T
EPA CompTox	DTXSID20218100

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BB4MMD765T

EPA CompTox

DTXSID20218100


InChI Key	DBLXXVQTWJFJFI-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)c1ccccc1
InChI	InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3

InChI Key

DBLXXVQTWJFJFI-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)c1ccccc1

InChI

InChI=1S/C24H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3

Property Name	Value
Molecular Formula	C24H40O1
Molecular Weight	344.31
AlogP	8.13
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	17.07
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C24H40O1

Molecular Weight

344.31

AlogP

8.13

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

17.07

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	6786-36-3
NORMAN SUSDAT
FDA SRS	BB4MMD765T
PubChem	81244
ChemSpider	73301.0

Resources

Reference

CAS NUMBER

6786-36-3

NORMAN SUSDAT

FDA SRS

BB4MMD765T

PubChem

81244

ChemSpider

73301.0

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-PHENYLOCTADECAN-1-ONE

Structure

Physicochemical Descriptors

Cross References