EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4XA3M9BL6B
EPA CompTox	DTXSID4063874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4XA3M9BL6B

EPA CompTox

DTXSID4063874


InChI Key	UMFDLIXUUJMPSI-UHFFFAOYSA-N
Smiles	Cc1c(O)cc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3

InChI Key

UMFDLIXUUJMPSI-UHFFFAOYSA-N

Smiles

Cc1c(O)cc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/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	5428-54-6
NORMAN SUSDAT
FDA SRS	4XA3M9BL6B
PubChem	93576
ChemSpider	7164.0

Resources

Reference

CAS NUMBER

5428-54-6

NORMAN SUSDAT

FDA SRS

4XA3M9BL6B

PubChem

93576

ChemSpider

7164.0

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

PHENOL, 2-METHYL-5-NITRO-

Structure

Physicochemical Descriptors

Cross References