EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I4QBB2L3C0
EPA CompTox	DTXSID90197716

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I4QBB2L3C0

EPA CompTox

DTXSID90197716


InChI Key	QIORDSKCCHRSSD-UHFFFAOYSA-N
Smiles	Cc1cccc(O)c1[N+](=O)[O-]
InChI	InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3

InChI Key

QIORDSKCCHRSSD-UHFFFAOYSA-N

Smiles

Cc1cccc(O)c1[N+](=O)[O-]

InChI

InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3

Property Name	Value
Molecular Formula	C7H7N1O3
Molecular Weight	153.04
AlogP	1.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	63.37
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H7N1O3

Molecular Weight

153.04

AlogP

1.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

63.37

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4920-77-8
NORMAN SUSDAT
FDA SRS	I4QBB2L3C0
PubChem	21026
ChemSpider	19776.0

Resources

Reference

CAS NUMBER

4920-77-8

NORMAN SUSDAT

FDA SRS

I4QBB2L3C0

PubChem

21026

ChemSpider

19776.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-METHYL-2-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References