EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M629807ATL
EPA CompTox	DTXSID2040151

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M629807ATL

EPA CompTox

DTXSID2040151


InChI Key	ZCTXEAQXZGPWFG-UHFFFAOYSA-N
Smiles	OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O
InChI	InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)

InChI Key

ZCTXEAQXZGPWFG-UHFFFAOYSA-N

Smiles

OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O

InChI

InChI=1S/C11H16N8O8/c20-2-18-4(6(22)16-10(18)26)14-8(24)12-1-13-9(25)15-5-7(23)17-11(27)19(5)3-21/h4-5,20-21H,1-3H2,(H2,12,14,24)(H2,13,15,25)(H,16,22,26)(H,17,23,27)

Property Name	Value
Molecular Formula	C11H16N8O8
Molecular Weight	388.11
AlogP	-2.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	6.0
Polar Surface Area	235.5
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C11H16N8O8

Molecular Weight

388.11

AlogP

-2.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

6.0

Polar Surface Area

235.5

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	39236-46-9
NORMAN SUSDAT
FDA SRS	M629807ATL
PubChem	38258
ChemSpider	35067.0

Resources

Reference

CAS NUMBER

39236-46-9

NORMAN SUSDAT

FDA SRS

M629807ATL

PubChem

38258

ChemSpider

35067.0

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

IMIDAZOLIDINYL UREA

Structure

Physicochemical Descriptors

Cross References