EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40888662

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40888662


InChI Key	PODFZGCPYCFIIE-CFYXSCKTSA-N
Smiles	OCCN(CCO)CCO.CCCCC(CC)CNC(=O)C=C/C(O)=O
InChI	InChI=1S/C12H21NO3.C6H15NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16;8-4-1-7(2-5-9)3-6-10/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);8-10H,1-6H2/b8-7-;

InChI Key

PODFZGCPYCFIIE-CFYXSCKTSA-N

Smiles

OCCN(CCO)CCO.CCCCC(CC)CNC(=O)C=C/C(O)=O

InChI

InChI=1S/C12H21NO3.C6H15NO3/c1-3-5-6-10(4-2)9-13-11(14)7-8-12(15)16;8-4-1-7(2-5-9)3-6-10/h7-8,10H,3-6,9H2,1-2H3,(H,13,14)(H,15,16);8-10H,1-6H2/b8-7-;

Property Name	Value
Molecular Formula	C18H36N2O6
Molecular Weight	376.26
AlogP	1.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	133.82
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C18H36N2O6

Molecular Weight

376.26

AlogP

1.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

133.82

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85204-21-3
NORMAN SUSDAT
PubChem	6441154

Resources

Reference

CAS NUMBER

85204-21-3

NORMAN SUSDAT

PubChem

6441154

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-BUTENOIC ACID, 4-[(2-ETHYLHEXYL)AMINO]-4-OXO-, (Z)-, COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL] (1:1)

Structure

Physicochemical Descriptors

Cross References