EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	523OR471EF
EPA CompTox	DTXSID40225876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

523OR471EF

EPA CompTox

DTXSID40225876


InChI Key	IVCPRWHRGQGMPM-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCc1c(OC(=O)CCCCCCC)c(C)ncc1CO
InChI	InChI=1S/C24H39NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h16,26H,4-15,17-18H2,1-3H3

InChI Key

IVCPRWHRGQGMPM-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCc1c(OC(=O)CCCCCCC)c(C)ncc1CO

InChI

InChI=1S/C24H39NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h16,26H,4-15,17-18H2,1-3H3

Property Name	Value
Molecular Formula	C24H39N1O5
Molecular Weight	421.28
AlogP	5.55
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	85.72
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H39N1O5

Molecular Weight

421.28

AlogP

5.55

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

85.72

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	749-99-5
NORMAN SUSDAT
FDA SRS	523OR471EF
PubChem	69782
ChemSpider	62981.0

Resources

Reference

CAS NUMBER

749-99-5

NORMAN SUSDAT

FDA SRS

523OR471EF

PubChem

69782

ChemSpider

62981.0

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

PYRIDOXINE 4,5-DICAPRYLATE

Structure

Physicochemical Descriptors

Cross References