EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID40967325

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID40967325


InChI Key	HWFXLHWOVUSTRT-UHFFFAOYSA-N
Smiles	OCCOC(=O)C=C.COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC
InChI	InChI=1S/C15H30N6O6.C5H8O3/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6;1-2-5(7)8-4-3-6/h7-12H2,1-6H3;2,6H,1,3-4H2

InChI Key

HWFXLHWOVUSTRT-UHFFFAOYSA-N

Smiles

OCCOC(=O)C=C.COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC

InChI

InChI=1S/C15H30N6O6.C5H8O3/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6;1-2-5(7)8-4-3-6/h7-12H2,1-6H3;2,6H,1,3-4H2

Property Name	Value
Molecular Formula	C20H38N6O9
Molecular Weight	506.27
AlogP	-0.38
Hydrogen Bond Acceptor	15.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	150.3
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C20H38N6O9

Molecular Weight

506.27

AlogP

-0.38

Hydrogen Bond Acceptor

15.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

150.3

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	52858-75-0
NORMAN SUSDAT
PubChem	6452739

Resources

Reference

CAS NUMBER

52858-75-0

NORMAN SUSDAT

PubChem

6452739

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

ACRYLIC ACID, 2-HYDROXYETHYL ESTER, POLYMER WITHN,N,N',N',N'',N''-HEXAKIS(METHOXYMETHYL)-1,3,5-TRIAZINE-2,4,6-TRIAMINE

Structure

Physicochemical Descriptors

Cross References