EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9181275ZS
EPA CompTox	DTXSID50199655

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9181275ZS

EPA CompTox

DTXSID50199655


InChI Key	YYOOOMNEONKALI-UHFFFAOYSA-N
Smiles	Oc1c2C(=O)c3c(C(=O)c2c(cc1[N+](=O)[O-])[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C14H4N4O12/c19-11-5(17(27)28)1-3(15(23)24)7-9(11)14(22)10-8(13(7)21)4(16(25)26)2-6(12(10)20)18(29)30/h1-2,19-20H

InChI Key

YYOOOMNEONKALI-UHFFFAOYSA-N

Smiles

Oc1c2C(=O)c3c(C(=O)c2c(cc1[N+](=O)[O-])[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H4N4O12/c19-11-5(17(27)28)1-3(15(23)24)7-9(11)14(22)10-8(13(7)21)4(16(25)26)2-6(12(10)20)18(29)30/h1-2,19-20H

Property Name	Value
Molecular Formula	C14H4N4O12
Molecular Weight	419.98
AlogP	1.51
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	247.16
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C14H4N4O12

Molecular Weight

419.98

AlogP

1.51

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

247.16

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	517-92-0
NORMAN SUSDAT
FDA SRS	W9181275ZS
PubChem	3938245
ChemSpider	3159834.0

Resources

Reference

CAS NUMBER

517-92-0

NORMAN SUSDAT

FDA SRS

W9181275ZS

PubChem

3938245

ChemSpider

3159834.0

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

CHRYSAMMINIC ACID

Structure

Physicochemical Descriptors

Cross References