EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AV4229D6CH
EPA CompTox	DTXSID20869252

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AV4229D6CH

EPA CompTox

DTXSID20869252


InChI Key	VKGOLOTUAAJJGM-UHFFFAOYSA-N
Smiles	COc1ccc(cc1OC)C2=NNC(=O)CC2CO
InChI	InChI=1S/C13H16N2O4/c1-18-10-4-3-8(5-11(10)19-2)13-9(7-16)6-12(17)14-15-13/h3-5,9,13,16H,6-7H2,1-2H3

InChI Key

VKGOLOTUAAJJGM-UHFFFAOYSA-N

Smiles

COc1ccc(cc1OC)C2=NNC(=O)CC2CO

InChI

InChI=1S/C13H16N2O4/c1-18-10-4-3-8(5-11(10)19-2)13-9(7-16)6-12(17)14-15-13/h3-5,9,13,16H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C13H16N2O4
Molecular Weight	264.11
AlogP	1.74
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	80.48
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C13H16N2O4

Molecular Weight

264.11

AlogP

1.74

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

80.48

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	95355-10-5
NORMAN SUSDAT
FDA SRS	AV4229D6CH

Resources

Reference

CAS NUMBER

95355-10-5

NORMAN SUSDAT

FDA SRS

AV4229D6CH

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

DOMIPIZONE

Structure

Physicochemical Descriptors

Cross References