EcoDrugPlus


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

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form


InChI Key	PIOFJVSXOWAERH-UHFFFAOYSA-N
Smiles	CC(=C)C(=O)OCC(CN(CC1CCCC(C1)CN(CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)O
InChI	InChI=1S/C36H58N2O12/c1-23(2)33(43)47-19-29(39)15-37(16-30(40)20-48-34(44)24(3)4)13-27-10-9-11-28(12-27)14-38(17-31(41)21-49-35(45)25(5)6)18-32(42)22-50-36(46)26(7)8/h27-32,39-42H,1,3,5,7,9-22H2,2,4,6,8H3

InChI Key

PIOFJVSXOWAERH-UHFFFAOYSA-N

Smiles

CC(=C)C(=O)OCC(CN(CC1CCCC(C1)CN(CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)CC(COC(=O)C(=C)C)O)O

InChI

InChI=1S/C36H58N2O12/c1-23(2)33(43)47-19-29(39)15-37(16-30(40)20-48-34(44)24(3)4)13-27-10-9-11-28(12-27)14-38(17-31(41)21-49-35(45)25(5)6)18-32(42)22-50-36(46)26(7)8/h27-32,39-42H,1,3,5,7,9-22H2,2,4,6,8H3

Property Name	Value
Molecular Formula	C36H58N2O12
Molecular Weight	710.4
AlogP	1.32
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	24.0
Polar Surface Area	192.6
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C36H58N2O12

Molecular Weight

710.4

AlogP

1.32

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

24.0

Polar Surface Area

192.6

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	108352-89-2
NORMAN SUSDAT
PubChem	13931608

Resources

Reference

CAS NUMBER

108352-89-2

NORMAN SUSDAT

PubChem

13931608

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

N,N,N',N'-TETRA(2-HYDROXY-3-METHACRYLOXY (OR BUTOXY OR PHENOXY))PROPYL-1,3-BIS(AMINOMETHYL)CYCLOHEXANE

Structure

Physicochemical Descriptors

Cross References