EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4ZK8YZS8TL
EPA CompTox	DTXSID20155768

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4ZK8YZS8TL

EPA CompTox

DTXSID20155768


InChI Key	PMOCDYOEOUEPAN-UHFFFAOYSA-N
Smiles	OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1[N+](=O)[O-]
InChI	InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)

InChI Key

PMOCDYOEOUEPAN-UHFFFAOYSA-N

Smiles

OC(=O)c1ccc2C(=O)c3c(cccc3)C(=O)c2c1[N+](=O)[O-]

InChI

InChI=1S/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)11-9(13)5-6-10(15(19)20)12(11)16(21)22/h1-6H,(H,19,20)

Property Name	Value
Molecular Formula	C15H7N1O6
Molecular Weight	297.03
AlogP	2.07
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	114.58
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H7N1O6

Molecular Weight

297.03

AlogP

2.07

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

114.58

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	128-67-6
NORMAN SUSDAT
FDA SRS	4ZK8YZS8TL
PubChem	31413
ChemSpider	29143.0

Resources

Reference

CAS NUMBER

128-67-6

NORMAN SUSDAT

FDA SRS

4ZK8YZS8TL

PubChem

31413

ChemSpider

29143.0

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-NITRO-2-CARBOXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References