EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7JCD6XG3XY
EPA CompTox	DTXSID4066335

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7JCD6XG3XY

EPA CompTox

DTXSID4066335


InChI Key	YMQOKTHPONOAKK-UHFFFAOYSA-N
Smiles	CCCCCCOC(=O)c1c(N)cccc1
InChI	InChI=1S/C13H19NO2/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h5-6,8-9H,2-4,7,10,14H2,1H3

InChI Key

YMQOKTHPONOAKK-UHFFFAOYSA-N

Smiles

CCCCCCOC(=O)c1c(N)cccc1

InChI

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

Property Name	Value
Molecular Formula	C13H19N1O2
Molecular Weight	221.14
AlogP	3.01
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	52.32
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H19N1O2

Molecular Weight

221.14

AlogP

3.01

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

52.32

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	18189-05-4
NORMAN SUSDAT
FDA SRS	7JCD6XG3XY
PubChem	87500
ChemSpider	78933.0

Resources

Reference

CAS NUMBER

18189-05-4

NORMAN SUSDAT

FDA SRS

7JCD6XG3XY

PubChem

87500

ChemSpider

78933.0

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

BENZOIC ACID, 2-AMINO-, HEXYL ESTER

Structure

Physicochemical Descriptors

Cross References