EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U4Q4MU92CV
EPA CompTox	DTXSID00203771

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U4Q4MU92CV

EPA CompTox

DTXSID00203771


InChI Key	ATCSZWDSMPHYLD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C53H103NO5/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-48-58-52(56)47-46-50(54-51(55)45-42-39-36-33-18-15-12-9-6-3)53(57)59-49-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)

InChI Key

ATCSZWDSMPHYLD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCOC(=O)CCC(NC(=O)CCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C53H103NO5/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-48-58-52(56)47-46-50(54-51(55)45-42-39-36-33-18-15-12-9-6-3)53(57)59-49-44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)

Property Name	Value
Molecular Formula	C53H103N1O5
Molecular Weight	833.78
AlogP	17.62
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	49.0
Polar Surface Area	85.19
Heavy Atoms	59.0

Property Name

Value

Molecular Formula

C53H103N1O5

Molecular Weight

833.78

AlogP

17.62

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

49.0

Polar Surface Area

85.19

Heavy Atoms

59.0

Resources	Reference
CAS NUMBER	55258-21-4
NORMAN SUSDAT
FDA SRS	U4Q4MU92CV
PubChem	76055543
ChemSpider	57492976.0

Resources

Reference

CAS NUMBER

55258-21-4

NORMAN SUSDAT

FDA SRS

U4Q4MU92CV

PubChem

76055543

ChemSpider

57492976.0

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

DISTEARYL LAUROYL GLUTAMATE

Structure

Physicochemical Descriptors

Cross References