EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7071523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7071523


InChI Key	KQVFVDOZFFPYHG-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC
InChI	InChI=1S/C32H62N6O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(39)45-28-38(27-44-6)32-34-30(36(23-40-2)24-41-3)33-31(35-32)37(25-42-4)26-43-5/h7-28H2,1-6H3

InChI Key

KQVFVDOZFFPYHG-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCN(COC)c1nc(nc(n1)N(COC)COC)N(COC)COC

InChI

InChI=1S/C32H62N6O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(39)45-28-38(27-44-6)32-34-30(36(23-40-2)24-41-3)33-31(35-32)37(25-42-4)26-43-5/h7-28H2,1-6H3

Property Name	Value
Molecular Formula	C32H62N6O7
Molecular Weight	642.47
AlogP	6.07
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	31.0
Polar Surface Area	120.84
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C32H62N6O7

Molecular Weight

642.47

AlogP

6.07

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

31.0

Polar Surface Area

120.84

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	68413-84-3
NORMAN SUSDAT
PubChem	110225
ChemSpider	98970.0

Resources

Reference

CAS NUMBER

68413-84-3

NORMAN SUSDAT

PubChem

110225

ChemSpider

98970.0

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

OCTADECANOIC ACID, [[4,6-BIS[BIS(METHOXYMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL](METHOXYMETHYL)AMINO]METHYL ESTER

Structure

Physicochemical Descriptors

Cross References