EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240834

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240834


InChI Key	ZINZGONCUCSXAE-UHFFFAOYSA-N
Smiles	CCOC1=CC=C(NC2=CC=C(C3=CC=CC=C23)C(O)(C2=CC=C(C=C2)N(CC)CC)C2=CC=C(C=C2)N(CC)CC)C=C1
InChI	InChI=1S/C39H45N3O2/c1-6-41(7-2)32-21-15-29(16-22-32)39(43,30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)44-10-5/h11-28,40,43H,6-10H2,1-5H3

InChI Key

ZINZGONCUCSXAE-UHFFFAOYSA-N

Smiles

CCOC1=CC=C(NC2=CC=C(C3=CC=CC=C23)C(O)(C2=CC=C(C=C2)N(CC)CC)C2=CC=C(C=C2)N(CC)CC)C=C1

InChI

InChI=1S/C39H45N3O2/c1-6-41(7-2)32-21-15-29(16-22-32)39(43,30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)44-10-5/h11-28,40,43H,6-10H2,1-5H3

Property Name	Value
Molecular Formula	C39H45N3O2
Molecular Weight	587.35
AlogP	8.96
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	47.97
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H45N3O2

Molecular Weight

587.35

AlogP

8.96

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

47.97

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	94158-48-2
NORMAN SUSDAT
PubChem	11971301
ChemSpider	10144682.0

Resources

Reference

CAS NUMBER

94158-48-2

NORMAN SUSDAT

PubChem

11971301

ChemSpider

10144682.0

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

ALPHA,ALPHA-BIS(4-(DIETHYLAMINO)PHENYL)-4-((4-ETHOXYPHENYL)AMINO)NAPHTHALENE-1-METHANOL

Structure

Physicochemical Descriptors

Cross References