EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90208634

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90208634


InChI Key	AVNDZZHKCFPIKB-UHFFFAOYSA-N
Smiles	CN(C)Cc1cc(CN(C)C)c(O)c(Cc2c(O)c(CN(C)C)cc(CN(C)C)c2)c1
InChI	InChI=1S/C25H40N4O2/c1-26(2)14-18-9-20(24(30)22(11-18)16-28(5)6)13-21-10-19(15-27(3)4)12-23(25(21)31)17-29(7)8/h9-12,30-31H,13-17H2,1-8H3

InChI Key

AVNDZZHKCFPIKB-UHFFFAOYSA-N

Smiles

CN(C)Cc1cc(CN(C)C)c(O)c(Cc2c(O)c(CN(C)C)cc(CN(C)C)c2)c1

InChI

InChI=1S/C25H40N4O2/c1-26(2)14-18-9-20(24(30)22(11-18)16-28(5)6)13-21-10-19(15-27(3)4)12-23(25(21)31)17-29(7)8/h9-12,30-31H,13-17H2,1-8H3

Property Name	Value
Molecular Formula	C25H40N4O2
Molecular Weight	428.32
AlogP	2.94
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	53.42
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H40N4O2

Molecular Weight

428.32

AlogP

2.94

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

53.42

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	59917-57-6
NORMAN SUSDAT
PubChem	108858
ChemSpider	97893.0

Resources

Reference

CAS NUMBER

59917-57-6

NORMAN SUSDAT

PubChem

108858

ChemSpider

97893.0

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...

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Last update: Monday, 3 November 2025

2,2'-METHYLENEBIS(4,6-BIS((DIMETHYLAMINO)METHYL)PHENOL)

Structure

Physicochemical Descriptors

Cross References