EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9W20BD966G
EPA CompTox	DTXSID0043977

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9W20BD966G

EPA CompTox

DTXSID0043977


InChI Key	RYVIXQCRCQLFCM-UHFFFAOYSA-M
Smiles	COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1
InChI	InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1

InChI Key

RYVIXQCRCQLFCM-UHFFFAOYSA-M

Smiles

COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1

InChI

InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1

Property Name	Value
Molecular Formula	C19H18N4O8
Molecular Weight	429.11
AlogP	1.25
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	9.0
Polar Surface Area	147.07
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C19H18N4O8

Molecular Weight

429.11

AlogP

1.25

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

9.0

Polar Surface Area

147.07

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	125401-75-4
NORMAN SUSDAT
FDA SRS	9W20BD966G
PubChem	23502517
ChemSpider	391332.0

Resources

Reference

CAS NUMBER

125401-75-4

NORMAN SUSDAT

FDA SRS

9W20BD966G

PubChem

23502517

ChemSpider

391332.0

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

BISPYRIBAC

Structure

Physicochemical Descriptors

Cross References