EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10888578

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10888578


InChI Key	CAQVCPKFGUCELS-UHFFFAOYSA-N
Smiles	OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OC(=O)CCCCCNC1=NC(NCCCCCC(O)=O)=NC(NCCCCCC(O)=O)=N1
InChI	InChI=1S/C21H36N6O6.3C6H15NO3/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33;38-4-1-7(2-5-9)3-6-10/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27);38-10H,1-6H2

InChI Key

CAQVCPKFGUCELS-UHFFFAOYSA-N

Smiles

OCCN(CCO)CCO.OCCN(CCO)CCO.OCCN(CCO)CCO.OC(=O)CCCCCNC1=NC(NCCCCCC(O)=O)=NC(NCCCCCC(O)=O)=N1

InChI

InChI=1S/C21H36N6O6.3C6H15NO3/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33;3*8-4-1-7(2-5-9)3-6-10/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27);3*8-10H,1-6H2

Property Name	Value
Molecular Formula	C39H81N9O15
Molecular Weight	915.59
AlogP	-3.9
Hydrogen Bond Acceptor	18.0
Hydrogen Bond Donor	15.0
Number of Rotational Bond	36.0
Polar Surface Area	388.14
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C39H81N9O15

Molecular Weight

915.59

AlogP

-3.9

Hydrogen Bond Acceptor

18.0

Hydrogen Bond Donor

15.0

Number of Rotational Bond

36.0

Polar Surface Area

388.14

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	80584-92-5
NORMAN SUSDAT
PubChem	44151962

Resources

Reference

CAS NUMBER

80584-92-5

NORMAN SUSDAT

PubChem

44151962

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, 6,6',6''-(1,3,5-TRIAZINE-2,4,6-TRIYLTRIIMINO)TRIS-,COMPD. WITH 2,2',2''-NITRILOTRIS[ETHANOL] (1:3)

Structure

Physicochemical Descriptors

Cross References