EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8AN5SN1ZNC
EPA CompTox	DTXSID60182816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8AN5SN1ZNC

EPA CompTox

DTXSID60182816


InChI Key	ZJNYDFMLLCPHFY-UHFFFAOYSA-N
Smiles	CCn1nc(C#N)c(=O)c2cc3c(OCO3)cc12
InChI	InChI=1S/C12H9N3O3/c1-2-15-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-13)14-15/h3-4H,2,6H2,1H3

InChI Key

ZJNYDFMLLCPHFY-UHFFFAOYSA-N

Smiles

CCn1nc(C#N)c(=O)c2cc3c(OCO3)cc12

InChI

InChI=1S/C12H9N3O3/c1-2-15-9-4-11-10(17-6-18-11)3-7(9)12(16)8(5-13)14-15/h3-4H,2,6H2,1H3

Property Name	Value
Molecular Formula	C12H9N3O3
Molecular Weight	243.06
AlogP	1.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	1.0
Polar Surface Area	77.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H9N3O3

Molecular Weight

243.06

AlogP

1.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

1.0

Polar Surface Area

77.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	28657-79-6
NORMAN SUSDAT
FDA SRS	8AN5SN1ZNC
PubChem	120001
ChemSpider	107129.0

Resources

Reference

CAS NUMBER

28657-79-6

NORMAN SUSDAT

FDA SRS

8AN5SN1ZNC

PubChem

120001

ChemSpider

107129.0

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

1-ETHYL-1,4-DIHYDRO-4-OXO(1,3)DIOXOLO(4,5-G)CINNOLINE-3-CARBONITRILE

Structure

Physicochemical Descriptors

Cross References