EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KXS58JW4OT
EPA CompTox	DTXSID90195919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KXS58JW4OT

EPA CompTox

DTXSID90195919


InChI Key	UDRYFKCHZFVZGJ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3

InChI Key

UDRYFKCHZFVZGJ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCc1cnc(C)c(OC(=O)CCCCCCCCCCCCCCC)c1COC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C56H101NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-53(58)61-48-51-47-57-50(4)56(63-55(60)46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)52(51)49-62-54(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h47H,5-46,48-49H2,1-4H3

Property Name	Value
Molecular Formula	C56H101N1O6
Molecular Weight	883.76
AlogP	17.83
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	47.0
Polar Surface Area	91.79
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C56H101N1O6

Molecular Weight

883.76

AlogP

17.83

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

47.0

Polar Surface Area

91.79

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	4372-46-7
NORMAN SUSDAT
FDA SRS	KXS58JW4OT
PubChem	20390
ChemSpider	19205.0

Resources

Reference

CAS NUMBER

4372-46-7

NORMAN SUSDAT

FDA SRS

KXS58JW4OT

PubChem

20390

ChemSpider

19205.0

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 TRIPALMITATE

Structure

Physicochemical Descriptors

Cross References