EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JFQ1HHK2EN
EPA CompTox	DTXSID70184189

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JFQ1HHK2EN

EPA CompTox

DTXSID70184189


InChI Key	JCKCYPSMCQDSHT-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)c1ccccc1N
InChI	InChI=1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3

InChI Key

JCKCYPSMCQDSHT-UHFFFAOYSA-N

Smiles

CCCCCOC(=O)c1ccccc1N

InChI

InChI=1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	2.62
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	52.32
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

2.62

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

52.32

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	30100-15-3
NORMAN SUSDAT
FDA SRS	JFQ1HHK2EN
PubChem	100495
ChemSpider	90801.0

Resources

Reference

CAS NUMBER

30100-15-3

NORMAN SUSDAT

FDA SRS

JFQ1HHK2EN

PubChem

100495

ChemSpider

90801.0

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

PENTYL ANTHRANILATE

Structure

Physicochemical Descriptors

Cross References