EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KHD3D6L8XQ
EPA CompTox	DTXSID10214752

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KHD3D6L8XQ

EPA CompTox

DTXSID10214752


InChI Key	NWADXBLMWHFGGU-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
InChI	InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

InChI Key

NWADXBLMWHFGGU-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C24H46O3
Molecular Weight	382.34
AlogP	7.9
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	20.0
Polar Surface Area	43.37
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H46O3

Molecular Weight

382.34

AlogP

7.9

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

20.0

Polar Surface Area

43.37

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	645-66-9
NORMAN SUSDAT
FDA SRS	KHD3D6L8XQ
PubChem	69527
ChemSpider	62731.0

Resources

Reference

CAS NUMBER

645-66-9

NORMAN SUSDAT

FDA SRS

KHD3D6L8XQ

PubChem

69527

ChemSpider

62731.0

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

LAUROYL ANHYDRIDE

Structure

Physicochemical Descriptors

Cross References