EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3V9BJT2BT
EPA CompTox	DTXSID30199597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3V9BJT2BT

EPA CompTox

DTXSID30199597


InChI Key	XWRUCIJUEHCQDD-UHFFFAOYSA-N
Smiles	OCCN(CCO)Cc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1
InChI	InChI=1S/C21H39N3O7/c25-7-1-22(2-8-26)15-18-13-19(16-23(3-9-27)4-10-28)21(31)20(14-18)17-24(5-11-29)6-12-30/h13-14,25-31H,1-12,15-17H2

InChI Key

XWRUCIJUEHCQDD-UHFFFAOYSA-N

Smiles

OCCN(CCO)Cc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1

InChI

InChI=1S/C21H39N3O7/c25-7-1-22(2-8-26)15-18-13-19(16-23(3-9-27)4-10-28)21(31)20(14-18)17-24(5-11-29)6-12-30/h13-14,25-31H,1-12,15-17H2

Property Name	Value
Molecular Formula	C21H39N3O7
Molecular Weight	445.28
AlogP	-2.25
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	151.33
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C21H39N3O7

Molecular Weight

445.28

AlogP

-2.25

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

151.33

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	51658-22-1
NORMAN SUSDAT
FDA SRS	M3V9BJT2BT
PubChem	103928
ChemSpider	93830.0

Resources

Reference

CAS NUMBER

51658-22-1

NORMAN SUSDAT

FDA SRS

M3V9BJT2BT

PubChem

103928

ChemSpider

93830.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2,4,6-TRIS((BIS(2-HYDROXYETHYL)AMINO)METHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References