EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	81R511UV73
EPA CompTox	DTXSID5045708

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

81R511UV73

EPA CompTox

DTXSID5045708


InChI Key	YEKQSSHBERGOJK-UHFFFAOYSA-N
Smiles	CNC(=O)OCc1cccc(COC(=O)NC)n1
InChI	InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)

InChI Key

YEKQSSHBERGOJK-UHFFFAOYSA-N

Smiles

CNC(=O)OCc1cccc(COC(=O)NC)n1

InChI

InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)

Property Name	Value
Molecular Formula	C11H15N3O4
Molecular Weight	253.11
AlogP	1.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	96.53
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H15N3O4

Molecular Weight

253.11

AlogP

1.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

96.53

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1882-26-4
NORMAN SUSDAT
FDA SRS	81R511UV73
PubChem	4990
ChemSpider	4816.0

Resources

Reference

CAS NUMBER

1882-26-4

NORMAN SUSDAT

FDA SRS

81R511UV73

PubChem

4990

ChemSpider

4816.0

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

PYRICARBATE

Structure

Physicochemical Descriptors

Cross References