EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZZ9BQ6C998
EPA CompTox	DTXSID20172091

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZZ9BQ6C998

EPA CompTox

DTXSID20172091


InChI Key	BNRRQAASFDGMMQ-UHFFFAOYSA-N
Smiles	OC(=O)COc1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)

InChI Key

BNRRQAASFDGMMQ-UHFFFAOYSA-N

Smiles

OC(=O)COc1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H7NO5/c10-8(11)5-14-7-3-1-2-6(4-7)9(12)13/h1-4H,5H2,(H,10,11)

Property Name	Value
Molecular Formula	C8H7N1O5
Molecular Weight	197.03
AlogP	1.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	89.67
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H7N1O5

Molecular Weight

197.03

AlogP

1.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

89.67

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1878-88-2
NORMAN SUSDAT
FDA SRS	ZZ9BQ6C998
PubChem	74656
ChemSpider	67231.0

Resources

Reference

CAS NUMBER

1878-88-2

NORMAN SUSDAT

FDA SRS

ZZ9BQ6C998

PubChem

74656

ChemSpider

67231.0

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

(3-NITROPHENOXY)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References