EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7JEC65JCG2
EPA CompTox	DTXSID9045899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7JEC65JCG2

EPA CompTox

DTXSID9045899


InChI Key	CKSJXOVLXUMMFF-UHFFFAOYSA-N
Smiles	CCCCCCOc1ccccc1C(=O)N
InChI	InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)

InChI Key

CKSJXOVLXUMMFF-UHFFFAOYSA-N

Smiles

CCCCCCOc1ccccc1C(=O)N

InChI

InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,15)

Property Name	Value
Molecular Formula	C13H19N1O2
Molecular Weight	221.14
AlogP	3.53
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	53.31
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19N1O2

Molecular Weight

221.14

AlogP

3.53

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

53.31

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	53370-90-4
NORMAN SUSDAT
FDA SRS	7JEC65JCG2
PubChem	3316
ChemSpider	3199.0

Resources

Reference

CAS NUMBER

53370-90-4

NORMAN SUSDAT

FDA SRS

7JEC65JCG2

PubChem

3316

ChemSpider

3199.0

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

EXALAMIDE

Structure

Physicochemical Descriptors

Cross References