EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W59MKY735T
EPA CompTox	DTXSID1060922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W59MKY735T

EPA CompTox

DTXSID1060922


InChI Key	NUMNZKICGJJSHN-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChI	InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3

InChI Key

NUMNZKICGJJSHN-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1

InChI

InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(25)26-23-20-17-16-18-21-23/h16-18,20-21H,2-15,19,22H2,1H3

Property Name	Value
Molecular Formula	C24H40O2
Molecular Weight	360.3
AlogP	7.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	26.3
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C24H40O2

Molecular Weight

360.3

AlogP

7.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

26.3

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	637-55-8
NORMAN SUSDAT
FDA SRS	W59MKY735T
PubChem	69477
ChemSpider	3480.0

Resources

Reference

CAS NUMBER

637-55-8

NORMAN SUSDAT

FDA SRS

W59MKY735T

PubChem

69477

ChemSpider

3480.0

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

OCTADECANOIC ACID, PHENYL ESTER

Structure

Physicochemical Descriptors

Cross References