EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B7774S3487
EPA CompTox	DTXSID90240938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B7774S3487

EPA CompTox

DTXSID90240938


InChI Key	CSJUKGNLUWPQDW-UHFFFAOYSA-N
Smiles	CC(=O)c1c(N=O)c2c(C(=O)c3ccccc3C2=O)c(c1)[N+](=O)[O-]
InChI	InChI=1S/C16H8N2O6/c1-7(19)10-6-11(18(23)24)12-13(14(10)17-22)16(21)9-5-3-2-4-8(9)15(12)20/h2-6H,1H3

InChI Key

CSJUKGNLUWPQDW-UHFFFAOYSA-N

Smiles

CC(=O)c1c(N=O)c2c(C(=O)c3ccccc3C2=O)c(c1)[N+](=O)[O-]

InChI

InChI=1S/C16H8N2O6/c1-7(19)10-6-11(18(23)24)12-13(14(10)17-22)16(21)9-5-3-2-4-8(9)15(12)20/h2-6H,1H3

Property Name	Value
Molecular Formula	C16H8N2O6
Molecular Weight	324.04
AlogP	2.97
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	3.0
Polar Surface Area	123.78
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H8N2O6

Molecular Weight

324.04

AlogP

2.97

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

3.0

Polar Surface Area

123.78

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	94199-58-3
NORMAN SUSDAT
FDA SRS	B7774S3487
PubChem	16206042
ChemSpider	17334219.0

Resources

Reference

CAS NUMBER

94199-58-3

NORMAN SUSDAT

FDA SRS

B7774S3487

PubChem

16206042

ChemSpider

17334219.0

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

2-ACETYL-4-NITRO-1-NITROSOANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References