EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	33BK77102I
EPA CompTox	DTXSID60186556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

33BK77102I

EPA CompTox

DTXSID60186556


InChI Key	REKQLYUAUXYJSZ-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)C(=O)NN
InChI	InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)

InChI Key

REKQLYUAUXYJSZ-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)C(=O)NN

InChI

InChI=1S/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H10N2O2
Molecular Weight	166.07
AlogP	0.3
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	64.35
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H10N2O2

Molecular Weight

166.07

AlogP

0.3

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

64.35

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3290-99-1
NORMAN SUSDAT
FDA SRS	33BK77102I
PubChem	76792
ChemSpider	69248.0

Resources

Reference

CAS NUMBER

3290-99-1

NORMAN SUSDAT

FDA SRS

33BK77102I

PubChem

76792

ChemSpider

69248.0

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

P-ANISIC ACID, HYDRAZIDE

Structure

Physicochemical Descriptors

Cross References