EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SE31J77EPA
EPA CompTox	DTXSID30174586

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SE31J77EPA

EPA CompTox

DTXSID30174586


InChI Key	SSLUBNFUCQBYTP-UHFFFAOYSA-N
Smiles	Nc1c(cc(c2c1C(=O)c1c(cccc1)C2=O)[N+](=O)[O-])C(=O)O
InChI	InChI=1S/C15H8N2O6/c16-12-8(15(20)21)5-9(17(22)23)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5H,16H2,(H,20,21)

InChI Key

SSLUBNFUCQBYTP-UHFFFAOYSA-N

Smiles

Nc1c(cc(c2c1C(=O)c1c(cccc1)C2=O)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C15H8N2O6/c16-12-8(15(20)21)5-9(17(22)23)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5H,16H2,(H,20,21)

Property Name	Value
Molecular Formula	C15H8N2O6
Molecular Weight	312.04
AlogP	1.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	140.6
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C15H8N2O6

Molecular Weight

312.04

AlogP

1.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

140.6

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2058-02-8
NORMAN SUSDAT
FDA SRS	SE31J77EPA
PubChem	5359678
ChemSpider	4514354.0

Resources

Reference

CAS NUMBER

2058-02-8

NORMAN SUSDAT

FDA SRS

SE31J77EPA

PubChem

5359678

ChemSpider

4514354.0

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-AMINO-4-NITROANTHRAQUINONE-2-CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References