EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S014SJP76A
EPA CompTox	DTXSID7041415

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S014SJP76A

EPA CompTox

DTXSID7041415


InChI Key	LQQCVZUWEMLEGT-UHFFFAOYSA-N
Smiles	CNC(=O)OC1=CC=CC=C1C1CCCC1;CNC(=O)Oc1ccccc1C2CCCC2
InChI	InChI=1S/C13H17NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,14,15)

InChI Key

LQQCVZUWEMLEGT-UHFFFAOYSA-N

Smiles

CNC(=O)OC1=CC=CC=C1C1CCCC1;CNC(=O)Oc1ccccc1C2CCCC2

InChI

InChI=1S/C13H17NO2/c1-14-13(15)16-12-9-5-4-8-11(12)10-6-2-3-7-10/h4-5,8-10H,2-3,6-7H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H17N1O2
Molecular Weight	219.13
AlogP	3.27
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.82
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H17N1O2

Molecular Weight

219.13

AlogP

3.27

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.82

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	3282-00-6
NORMAN SUSDAT
FDA SRS	S014SJP76A

Resources

Reference

CAS NUMBER

3282-00-6

NORMAN SUSDAT

FDA SRS

S014SJP76A

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-CYCLOPENTYLPHENYL METHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References