EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JM85Y56DX1
EPA CompTox	DTXSID7025639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JM85Y56DX1

EPA CompTox

DTXSID7025639


InChI Key	CCXSGQZMYLXTOI-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)O)c(ccc1)[N+](=O)[O-]
InChI	InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)

InChI Key

CCXSGQZMYLXTOI-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)O)c(ccc1)[N+](=O)[O-]

InChI

InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H7N1O4
Molecular Weight	181.04
AlogP	1.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H7N1O4

Molecular Weight

181.04

AlogP

1.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13506-76-8
NORMAN SUSDAT
FDA SRS	JM85Y56DX1
PubChem	16097
ChemSpider	15285.0

Resources

Reference

CAS NUMBER

13506-76-8

NORMAN SUSDAT

FDA SRS

JM85Y56DX1

PubChem

16097

ChemSpider

15285.0

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-6-NITROBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References