EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40206640

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40206640


InChI Key	PQXNDCCYQCMSTJ-UHFFFAOYSA-N
Smiles	NC(=O)CNCc1ccccc1O
InChI	InChI=1S/C9H12N2O2/c10-9(13)6-11-5-7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H2,10,13)

InChI Key

PQXNDCCYQCMSTJ-UHFFFAOYSA-N

Smiles

NC(=O)CNCc1ccccc1O

InChI

InChI=1S/C9H12N2O2/c10-9(13)6-11-5-7-3-1-2-4-8(7)12/h1-4,11-12H,5-6H2,(H2,10,13)

Property Name	Value
Molecular Formula	C9H12N2O2
Molecular Weight	180.09
AlogP	1.02
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	76.34
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H12N2O2

Molecular Weight

180.09

AlogP

1.02

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

76.34

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	57938-79-1
NORMAN SUSDAT
PubChem	93853
ChemSpider	84709.0

Resources

Reference

CAS NUMBER

57938-79-1

NORMAN SUSDAT

PubChem

93853

ChemSpider

84709.0

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...

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Last update: Monday, 3 November 2025

2-(((2-HYDROXYPHENYL)METHYL)AMINO)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References