EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10966365

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10966365


InChI Key	BCHUJYSTAWRRKO-UHFFFAOYSA-N
Smiles	O=C(NCCO)CN(CC(=O)NCCO)CC(=O)NCCO
InChI	InChI=1/C12H24N4O6/c17-4-1-13-10(20)7-16(8-11(21)14-2-5-18)9-12(22)15-3-6-19/h17-19H,1-9H2,(H,13,20)(H,14,21)(H,15,22)

InChI Key

BCHUJYSTAWRRKO-UHFFFAOYSA-N

Smiles

O=C(NCCO)CN(CC(=O)NCCO)CC(=O)NCCO

InChI

InChI=1/C12H24N4O6/c17-4-1-13-10(20)7-16(8-11(21)14-2-5-18)9-12(22)15-3-6-19/h17-19H,1-9H2,(H,13,20)(H,14,21)(H,15,22)

Property Name	Value
Molecular Formula	C12H24N4O6
Molecular Weight	320.17
AlogP	-1.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	161.7
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H24N4O6

Molecular Weight

320.17

AlogP

-1.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

12.0

Polar Surface Area

161.7

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	52027-23-3
NORMAN SUSDAT
PubChem	104061

Resources

Reference

CAS NUMBER

52027-23-3

NORMAN SUSDAT

PubChem

104061

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

2,2',2''-NITRILOTRIS[N-(2-HYDROXYETHYL)ACETAMIDE]

Structure

Physicochemical Descriptors

Cross References