EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KQN4BOS2C6
EPA CompTox	DTXSID9041318

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KQN4BOS2C6

EPA CompTox

DTXSID9041318


InChI Key	NYOKZHDTNBDPOB-UHFFFAOYSA-N
Smiles	CN=C(O)Oc1cc(C)cc(C)c1C
InChI	InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

InChI Key

NYOKZHDTNBDPOB-UHFFFAOYSA-N

Smiles

CN=C(O)Oc1cc(C)cc(C)c1C

InChI

InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H15N1O2
Molecular Weight	193.11
AlogP	2.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.82
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H15N1O2

Molecular Weight

193.11

AlogP

2.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.82

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	2655-15-4
NORMAN SUSDAT
FDA SRS	KQN4BOS2C6
PubChem	25550
ChemSpider	23827.0

Resources

Reference

CAS NUMBER

2655-15-4

NORMAN SUSDAT

FDA SRS

KQN4BOS2C6

PubChem

25550

ChemSpider

23827.0

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

2,3,5-TRIMETHYLPHENYL METHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References