EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40234802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40234802


InChI Key	CLQRKSYGFUWHML-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
InChI	InChI=1S/C58H64N6O2/c1-41(2)63(53-33-21-47(22-34-53)57(65,43-13-25-49(26-14-43)59(5)6)44-15-27-50(28-16-44)60(7)8)55-37-39-56(40-38-55)64(42(3)4)54-35-23-48(24-36-54)58(66,45-17-29-51(30-18-45)61(9)10)46-19-31-52(32-20-46)62(11)12/h13-40,65-66H,1,3H2,2,4-12H3

InChI Key

CLQRKSYGFUWHML-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)N(C(=C)C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C

InChI

InChI=1S/C58H64N6O2/c1-41(2)63(53-33-21-47(22-34-53)57(65,43-13-25-49(26-14-43)59(5)6)44-15-27-50(28-16-44)60(7)8)55-37-39-56(40-38-55)64(42(3)4)54-35-23-48(24-36-54)58(66,45-17-29-51(30-18-45)61(9)10)46-19-31-52(32-20-46)62(11)12/h13-40,65-66H,1,3H2,2,4-12H3

Property Name	Value
Molecular Formula	C58H64N6O2
Molecular Weight	876.51
AlogP	11.86
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	59.9
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C58H64N6O2

Molecular Weight

876.51

AlogP

11.86

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

59.9

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	85586-75-0
NORMAN SUSDAT
PubChem	44146935
ChemSpider	21165049.0

Resources

Reference

CAS NUMBER

85586-75-0

NORMAN SUSDAT

PubChem

44146935

ChemSpider

21165049.0

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'-(1,4-PHENYLENEBIS(METHYLENE(ETHYLIMINO)))BIS(ALPHA,ALPHA-BIS(4-(DIMETHYLAMINO)PHENYL)BENZYL) ALCOHOL

Structure

Physicochemical Descriptors

Cross References