EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40234665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40234665


InChI Key	JLPYHQCTDWGUAS-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(OC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	InChI=1S/C34H42N4O/c1-35(2)29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)36(3)4)39-34(27-13-21-31(22-14-27)37(5)6)28-15-23-32(24-16-28)38(7)8/h9-24,33-34H,1-8H3

InChI Key

JLPYHQCTDWGUAS-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(OC(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI

InChI=1S/C34H42N4O/c1-35(2)29-17-9-25(10-18-29)33(26-11-19-30(20-12-26)36(3)4)39-34(27-13-21-31(22-14-27)37(5)6)28-15-23-32(24-16-28)38(7)8/h9-24,33-34H,1-8H3

Property Name	Value
Molecular Formula	C34H42N4O1
Molecular Weight	522.34
AlogP	6.85
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	22.19
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C34H42N4O1

Molecular Weight

522.34

AlogP

6.85

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

22.19

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	85443-46-5
NORMAN SUSDAT
PubChem	12516323
ChemSpider	15224454.0

Resources

Reference

CAS NUMBER

85443-46-5

NORMAN SUSDAT

PubChem

12516323

ChemSpider

15224454.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4,4',4'',4'''-(OXYDIMETHYLIDYNE)TETRAKIS(N,N-DIMETHYLANILINE)

Structure

Physicochemical Descriptors

Cross References