EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X2JZ28V2QE
EPA CompTox	DTXSID10145678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X2JZ28V2QE

EPA CompTox

DTXSID10145678


InChI Key	PDNZJLMPXLQDPL-UHFFFAOYSA-N
Smiles	[NH3+]C1(CO)CCCC1
InChI	InChI=1S/C6H13NO/c7-6(5-8)3-1-2-4-6/h8H,1-5,7H2

InChI Key

PDNZJLMPXLQDPL-UHFFFAOYSA-N

Smiles

[NH3+]C1(CO)CCCC1

InChI

InChI=1S/C6H13NO/c7-6(5-8)3-1-2-4-6/h8H,1-5,7H2

Property Name	Value
Molecular Formula	C6H13N1O1
Molecular Weight	115.1
AlogP	0.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	46.25
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H13N1O1

Molecular Weight

115.1

AlogP

0.25

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

46.25

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	10316-79-7
NORMAN SUSDAT
FDA SRS	X2JZ28V2QE
PubChem	66307
ChemSpider	59686.0

Resources

Reference

CAS NUMBER

10316-79-7

NORMAN SUSDAT

FDA SRS

X2JZ28V2QE

PubChem

66307

ChemSpider

59686.0

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

CYCLOPENTANEMETHANOL, 1-AMINO-

Structure

Physicochemical Descriptors

Cross References