EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9P4XG799AE
EPA CompTox	DTXSID80192098

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9P4XG799AE

EPA CompTox

DTXSID80192098


InChI Key	AIQCOYGNNVZTSU-UHFFFAOYSA-N
Smiles	NCCNCCNC(=O)CCCO
InChI	InChI=1S/C8H19N3O2/c9-3-4-10-5-6-11-8(13)2-1-7-12/h10,12H,1-7,9H2,(H,11,13)

InChI Key

AIQCOYGNNVZTSU-UHFFFAOYSA-N

Smiles

NCCNCCNC(=O)CCCO

InChI

InChI=1S/C8H19N3O2/c9-3-4-10-5-6-11-8(13)2-1-7-12/h10,12H,1-7,9H2,(H,11,13)

Property Name	Value
Molecular Formula	C8H19N3O2
Molecular Weight	189.15
AlogP	-0.74
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	90.87
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H19N3O2

Molecular Weight

189.15

AlogP

-0.74

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

90.87

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	38826-92-5
NORMAN SUSDAT
FDA SRS	9P4XG799AE
PubChem	3016014
ChemSpider	2284034.0

Resources

Reference

CAS NUMBER

38826-92-5

NORMAN SUSDAT

FDA SRS

9P4XG799AE

PubChem

3016014

ChemSpider

2284034.0

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-(2-((2-AMINOETHYL)AMINO)ETHYL)-4-HYDROXYBUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References