EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25M44WX5WV
EPA CompTox	DTXSID7065417

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25M44WX5WV

EPA CompTox

DTXSID7065417


InChI Key	JLGGFXVVFUIJBA-UHFFFAOYSA-N
Smiles	Cc1cc(cc(C)c1O)N=O
InChI	InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3

InChI Key

JLGGFXVVFUIJBA-UHFFFAOYSA-N

Smiles

Cc1cc(cc(C)c1O)N=O

InChI

InChI=1S/C8H9NO2/c1-5-3-7(9-11)4-6(2)8(5)10/h3-4,10H,1-2H3

Property Name	Value
Molecular Formula	C8H9N1O2
Molecular Weight	151.06
AlogP	2.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O2

Molecular Weight

151.06

AlogP

2.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	13331-93-6
NORMAN SUSDAT
FDA SRS	25M44WX5WV
PubChem	83351
ChemSpider	75210.0

Resources

Reference

CAS NUMBER

13331-93-6

NORMAN SUSDAT

FDA SRS

25M44WX5WV

PubChem

83351

ChemSpider

75210.0

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, 2,6-DIMETHYL-4-NITROSO-

Structure

Physicochemical Descriptors

Cross References