EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70887345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70887345


InChI Key	QXYMVIAZTSDOLA-UHFFFAOYSA-N
Smiles	OC(COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CN(CC=C)CC=C)C=C2)(C)C)CN(CC=C)CC=C
InChI	InChI=1/C33H46N2O4/c1-7-19-34(20-8-2)23-29(36)25-38-31-15-11-27(12-16-31)33(5,6)28-13-17-32(18-14-28)39-26-30(37)24-35(21-9-3)22-10-4/h7-18,29-30,36-37H,1-4,19-26H2,5-6H3

InChI Key

QXYMVIAZTSDOLA-UHFFFAOYSA-N

Smiles

OC(COC1=CC=C(C=C1)C(C2=CC=C(OCC(O)CN(CC=C)CC=C)C=C2)(C)C)CN(CC=C)CC=C

InChI

InChI=1/C33H46N2O4/c1-7-19-34(20-8-2)23-29(36)25-38-31-15-11-27(12-16-31)33(5,6)28-13-17-32(18-14-28)39-26-30(37)24-35(21-9-3)22-10-4/h7-18,29-30,36-37H,1-4,19-26H2,5-6H3

Property Name	Value
Molecular Formula	C33H46N2O4
Molecular Weight	534.35
AlogP	4.84
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	20.0
Polar Surface Area	65.4
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C33H46N2O4

Molecular Weight

534.35

AlogP

4.84

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

20.0

Polar Surface Area

65.4

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	68391-52-6
NORMAN SUSDAT
PubChem	109327

Resources

Reference

CAS NUMBER

68391-52-6

NORMAN SUSDAT

PubChem

109327

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

1,1'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]BIS[3-(DIALLYLAMINO)PROPAN-2-OL]

Structure

Physicochemical Descriptors

Cross References