EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S1B32T975N
EPA CompTox	DTXSID60205357

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S1B32T975N

EPA CompTox

DTXSID60205357


InChI Key	XZSUEVFAMOKROK-UHFFFAOYSA-N
Smiles	Oc1c(O)c2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChI	InChI=1S/C14H7NO6/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19/h1-5,18-19H

InChI Key

XZSUEVFAMOKROK-UHFFFAOYSA-N

Smiles

Oc1c(O)c2c(cc1[N+](=O)[O-])C(=O)c1ccccc1C2=O

InChI

InChI=1S/C14H7NO6/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19/h1-5,18-19H

Property Name	Value
Molecular Formula	C14H7N1O6
Molecular Weight	285.03
AlogP	1.78
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	117.74
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C14H7N1O6

Molecular Weight

285.03

AlogP

1.78

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

117.74

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	568-93-4
NORMAN SUSDAT
FDA SRS	S1B32T975N
PubChem	3770390
ChemSpider	2999021.0

Resources

Reference

CAS NUMBER

568-93-4

NORMAN SUSDAT

FDA SRS

S1B32T975N

PubChem

3770390

ChemSpider

2999021.0

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

ALIZARINE ORANGE

Structure

Physicochemical Descriptors

Cross References