EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	105DL35HIB
EPA CompTox	DTXSID4073889

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

105DL35HIB

EPA CompTox

DTXSID4073889


InChI Key	KDQPMQNHVQVVMR-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1O)[N+](=O)[O-]
InChI	InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3

InChI Key

KDQPMQNHVQVVMR-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1O)[N+](=O)[O-]

InChI

InChI=1S/C7H7NO3/c1-5-4-6(8(10)11)2-3-7(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	99-53-6
NORMAN SUSDAT
FDA SRS	105DL35HIB
PubChem	7442
ChemSpider	7164.0

Resources

Reference

CAS NUMBER

99-53-6

NORMAN SUSDAT

FDA SRS

105DL35HIB

PubChem

7442

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-4-NITRO-

Structure

Physicochemical Descriptors

Cross References