EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4N7OMZ879V
EPA CompTox	DTXSID8057938

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4N7OMZ879V

EPA CompTox

DTXSID8057938


InChI Key	VOEYXMAFNDNNED-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cccc(C)c1
InChI	InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

InChI Key

VOEYXMAFNDNNED-UHFFFAOYSA-N

Smiles

CNC(=O)Oc1cccc(C)c1

InChI

InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	1.92
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

1.92

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1129-41-5
NORMAN SUSDAT
FDA SRS	4N7OMZ879V
PubChem	14322
ChemSpider	13684.0

Resources

Reference

CAS NUMBER

1129-41-5

NORMAN SUSDAT

FDA SRS

4N7OMZ879V

PubChem

14322

ChemSpider

13684.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METOLCARB

Structure

Physicochemical Descriptors

Cross References