EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6SK5U4T31I
EPA CompTox	DTXSID10204350

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6SK5U4T31I

EPA CompTox

DTXSID10204350


InChI Key	UHYJMNVCANOFPF-UHFFFAOYSA-N
Smiles	O=C(N)C=1C=CC=CC1OCCCCC
InChI	InChI=1/C12H17NO2/c1-2-3-6-9-15-11-8-5-4-7-10(11)12(13)14/h4-5,7-8H,2-3,6,9H2,1H3,(H2,13,14)

InChI Key

UHYJMNVCANOFPF-UHFFFAOYSA-N

Smiles

O=C(N)C=1C=CC=CC1OCCCCC

InChI

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

Property Name	Value
Molecular Formula	C12H17NO2
Molecular Weight	207.13
AlogP	3.14
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17NO2

Molecular Weight

207.13

AlogP

3.14

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

53.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5579-06-6
NORMAN SUSDAT
FDA SRS	6SK5U4T31I
PubChem	71661

Resources

Reference

CAS NUMBER

5579-06-6

NORMAN SUSDAT

FDA SRS

6SK5U4T31I

PubChem

71661

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

PENTALAMIDE

Structure

Physicochemical Descriptors

Cross References