EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WJ3768O35Z
EPA CompTox	DTXSID5058307

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WJ3768O35Z

EPA CompTox

DTXSID5058307


InChI Key	USSIUIGPBLPCDF-UHFFFAOYSA-N
Smiles	CON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC
InChI	InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

InChI Key

USSIUIGPBLPCDF-UHFFFAOYSA-N

Smiles

CON=C(C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC

InChI

InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+

Property Name	Value
Molecular Formula	C17H19N3O6
Molecular Weight	361.13
AlogP	2.44
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	7.0
Polar Surface Area	101.36
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H19N3O6

Molecular Weight

361.13

AlogP

2.44

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

7.0

Polar Surface Area

101.36

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	136191-64-5
NORMAN SUSDAT
FDA SRS	WJ3768O35Z
PubChem	20056438
ChemSpider	16738654.0

Resources

Reference

CAS NUMBER

136191-64-5

NORMAN SUSDAT

FDA SRS

WJ3768O35Z

PubChem

20056438

ChemSpider

16738654.0

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

PYRIMINOBAC-METHYL

Structure

Physicochemical Descriptors

Cross References