EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XU83BY176P
EPA CompTox	DTXSID7020847

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XU83BY176P

EPA CompTox

DTXSID7020847


InChI Key	FYXKXZFTZBYYNP-UHFFFAOYSA-N
Smiles	Cc1c(c2c(cc1)C(=O)c1c(cccc1)C2=O)[N+](=O)[O-]
InChI	InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3

InChI Key

FYXKXZFTZBYYNP-UHFFFAOYSA-N

Smiles

Cc1c(c2c(cc1)C(=O)c1c(cccc1)C2=O)[N+](=O)[O-]

InChI

InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3

Property Name	Value
Molecular Formula	C15H9N1O4
Molecular Weight	267.05
AlogP	2.68
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	77.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H9N1O4

Molecular Weight

267.05

AlogP

2.68

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

77.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	129-15-7
NORMAN SUSDAT
FDA SRS	XU83BY176P
PubChem	31426
ChemSpider	29156.0

Resources

Reference

CAS NUMBER

129-15-7

NORMAN SUSDAT

FDA SRS

XU83BY176P

PubChem

31426

ChemSpider

29156.0

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-METHYL-1-NITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References