EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90232994

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90232994


InChI Key	BMKWCIQXVJPDKS-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c(C)cc(cc1)N(CCO)CCO
InChI	InChI=1S/C28H37N3O3/c1-21-20-26(31(16-18-32)17-19-33)14-15-27(21)28(34,22-6-10-24(11-7-22)29(2)3)23-8-12-25(13-9-23)30(4)5/h6-15,20,32-34H,16-19H2,1-5H3

InChI Key

BMKWCIQXVJPDKS-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(cc1)C(O)(c1ccc(cc1)N(C)C)c1c(C)cc(cc1)N(CCO)CCO

InChI

InChI=1S/C28H37N3O3/c1-21-20-26(31(16-18-32)17-19-33)14-15-27(21)28(34,22-6-10-24(11-7-22)29(2)3)23-8-12-25(13-9-23)30(4)5/h6-15,20,32-34H,16-19H2,1-5H3

Property Name	Value
Molecular Formula	C28H37N3O3
Molecular Weight	463.28
AlogP	3.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	10.0
Polar Surface Area	70.41
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H37N3O3

Molecular Weight

463.28

AlogP

3.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

10.0

Polar Surface Area

70.41

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	84100-81-2
NORMAN SUSDAT
PubChem	44148068
ChemSpider	21164027.0

Resources

Reference

CAS NUMBER

84100-81-2

NORMAN SUSDAT

PubChem

44148068

ChemSpider

21164027.0

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-(BIS(2-HYDROXYETHYL)AMINO)-ALPHA,ALPHA-BIS(4-(DIMETHYLAMINO)PHENYL)-O-XYLENE-ALPHA-OL

Structure

Physicochemical Descriptors

Cross References