EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N78PI4C683
EPA CompTox	DTXSID00156031

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N78PI4C683

EPA CompTox

DTXSID00156031


InChI Key	AXFGWXLCWCNPHP-UHFFFAOYSA-N
Smiles	COCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCOC)CC(O)=O)CC(O)=O
InChI	InChI=1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)

InChI Key

AXFGWXLCWCNPHP-UHFFFAOYSA-N

Smiles

COCCNC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)NCCOC)CC(O)=O)CC(O)=O

InChI

InChI=1S/C20H37N5O10/c1-34-9-3-21-16(26)11-24(14-19(30)31)7-5-23(13-18(28)29)6-8-25(15-20(32)33)12-17(27)22-4-10-35-2/h3-15H2,1-2H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)

Property Name	Value
Molecular Formula	C20H37N5O10
Molecular Weight	507.25
AlogP	-1.65
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	22.0
Polar Surface Area	205.26
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H37N5O10

Molecular Weight

507.25

AlogP

-1.65

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

22.0

Polar Surface Area

205.26

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	129009-83-2
NORMAN SUSDAT
FDA SRS	N78PI4C683
PubChem	60806
ChemSpider	54794.0

Resources

Reference

CAS NUMBER

129009-83-2

NORMAN SUSDAT

FDA SRS

N78PI4C683

PubChem

60806

ChemSpider

54794.0

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

VERSETAMIDE

Structure

Physicochemical Descriptors

Cross References