EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V5YHU223HX
EPA CompTox	DTXSID7062580

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V5YHU223HX

EPA CompTox

DTXSID7062580


InChI Key	RERXJGPPGMABOY-UHFFFAOYSA-N
Smiles	NC(=O)CCN(CCC(=O)N)CCC(=O)N
InChI	InChI=1S/C9H18N4O3/c10-7(14)1-4-13(5-2-8(11)15)6-3-9(12)16/h1-6H2,(H2,10,14)(H2,11,15)(H2,12,16)

InChI Key

RERXJGPPGMABOY-UHFFFAOYSA-N

Smiles

NC(=O)CCN(CCC(=O)N)CCC(=O)N

InChI

InChI=1S/C9H18N4O3/c10-7(14)1-4-13(5-2-8(11)15)6-3-9(12)16/h1-6H2,(H2,10,14)(H2,11,15)(H2,12,16)

Property Name	Value
Molecular Formula	C9H18N4O3
Molecular Weight	230.14
AlogP	1.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	9.0
Polar Surface Area	135.48
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H18N4O3

Molecular Weight

230.14

AlogP

1.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

9.0

Polar Surface Area

135.48

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2664-61-1
NORMAN SUSDAT
FDA SRS	V5YHU223HX
PubChem	75874
ChemSpider	68380.0

Resources

Reference

CAS NUMBER

2664-61-1

NORMAN SUSDAT

FDA SRS

V5YHU223HX

PubChem

75874

ChemSpider

68380.0

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...

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Last update: Monday, 3 November 2025

PROPANAMIDE, 3,3',3''-NITRILOTRIS-

Structure

Physicochemical Descriptors

Cross References