EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8FTM5ZL5A6
EPA CompTox	DTXSID80205596

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8FTM5ZL5A6

EPA CompTox

DTXSID80205596


InChI Key	KLZGKIDSEJWEDW-UHFFFAOYSA-N
Smiles	CC(=O)NCCCCN
InChI	InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

InChI Key

KLZGKIDSEJWEDW-UHFFFAOYSA-N

Smiles

CC(=O)NCCCCN

InChI

InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)

Property Name	Value
Molecular Formula	C6H14N2O1
Molecular Weight	130.11
AlogP	0.7
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.61
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C6H14N2O1

Molecular Weight

130.11

AlogP

0.7

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.61

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	5699-41-2
NORMAN SUSDAT
FDA SRS	8FTM5ZL5A6
PubChem	122356
ChemSpider	109095.0

Resources

Reference

CAS NUMBER

5699-41-2

NORMAN SUSDAT

FDA SRS

8FTM5ZL5A6

PubChem

122356

ChemSpider

109095.0

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

N-ACETYLPUTRESCINE

Structure

Physicochemical Descriptors

Cross References