EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0Z6GJ0V0R
EPA CompTox	DTXSID7058042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0Z6GJ0V0R

EPA CompTox

DTXSID7058042


InChI Key	CVQODEWAPZVVBU-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cc(C)cc(C)c1
InChI	InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

InChI Key

CVQODEWAPZVVBU-UHFFFAOYSA-N

Smiles

CNC(=O)Oc1cc(C)cc(C)c1

InChI

InChI=1S/C10H13NO2/c1-7-4-8(2)6-9(5-7)13-10(12)11-3/h4-6H,1-3H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H13N1O2
Molecular Weight	179.09
AlogP	2.23
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1O2

Molecular Weight

179.09

AlogP

2.23

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2655-14-3
NORMAN SUSDAT
FDA SRS	S0Z6GJ0V0R
PubChem	17563
ChemSpider	16606.0

Resources

Reference

CAS NUMBER

2655-14-3

NORMAN SUSDAT

FDA SRS

S0Z6GJ0V0R

PubChem

17563

ChemSpider

16606.0

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

XMC

Structure

Physicochemical Descriptors

Cross References