EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID001006300

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID001006300


InChI Key	ATLSSDSVFICYNQ-UHFFFAOYSA-N
Smiles	OCCN(CCO)CCO.CCCC(C)CC(C)C(O)=NCCCCCC(O)=O
InChI	InChI=1S/C15H29NO3.C6H15NO3/c1-4-8-12(2)11-13(3)15(19)16-10-7-5-6-9-14(17)18;8-4-1-7(2-5-9)3-6-10/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,18);8-10H,1-6H2

InChI Key

ATLSSDSVFICYNQ-UHFFFAOYSA-N

Smiles

OCCN(CCO)CCO.CCCC(C)CC(C)C(O)=NCCCCCC(O)=O

InChI

InChI=1S/C15H29NO3.C6H15NO3/c1-4-8-12(2)11-13(3)15(19)16-10-7-5-6-9-14(17)18;8-4-1-7(2-5-9)3-6-10/h12-13H,4-11H2,1-3H3,(H,16,19)(H,17,18);8-10H,1-6H2

Property Name	Value
Molecular Formula	C21H44N2O6
Molecular Weight	420.32
AlogP	2.32
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	17.0
Polar Surface Area	133.82
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H44N2O6

Molecular Weight

420.32

AlogP

2.32

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

17.0

Polar Surface Area

133.82

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	85702-79-0
NORMAN SUSDAT
PubChem	138402562

Resources

Reference

CAS NUMBER

85702-79-0

NORMAN SUSDAT

PubChem

138402562

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

HEXANOIC ACID, 6-[(1-OXOISONONYL)AMINO]-, COMPD. WITH2,2',2''-NITRILOTRIS[ETHANOL] (1:1)

Structure

Physicochemical Descriptors

Cross References