EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	513S964LJO
EPA CompTox	DTXSID7032474

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

513S964LJO

EPA CompTox

DTXSID7032474


InChI Key	JXVIIQLNUPXOII-UHFFFAOYSA-N
Smiles	CC1CCCCC1NC(=O)Nc1ccccc1
InChI	InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)

InChI Key

JXVIIQLNUPXOII-UHFFFAOYSA-N

Smiles

CC1CCCCC1NC(=O)Nc1ccccc1

InChI

InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)

Property Name	Value
Molecular Formula	C14H20N2O1
Molecular Weight	232.16
AlogP	3.4
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.62
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H20N2O1

Molecular Weight

232.16

AlogP

3.4

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.62

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	1982-49-6
NORMAN SUSDAT
FDA SRS	513S964LJO
PubChem	16116
ChemSpider	15300.0

Resources

Reference

CAS NUMBER

1982-49-6

NORMAN SUSDAT

FDA SRS

513S964LJO

PubChem

16116

ChemSpider

15300.0

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

SIDURON

Structure

Physicochemical Descriptors

Cross References