EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70965950

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70965950


InChI Key	BWRQCLMICTXBSB-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C
InChI	InChI=1/C27H51N3O7/c1-18(31)9-28(10-19(2)32)15-24-7-25(16-29(11-20(3)33)12-21(4)34)27(37)26(8-24)17-30(13-22(5)35)14-23(6)36/h7-8,18-23,31-37H,9-17H2,1-6H3

InChI Key

BWRQCLMICTXBSB-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C)CN(CC(O)C)CC(O)C

InChI

InChI=1/C27H51N3O7/c1-18(31)9-28(10-19(2)32)15-24-7-25(16-29(11-20(3)33)12-21(4)34)27(37)26(8-24)17-30(13-22(5)35)14-23(6)36/h7-8,18-23,31-37H,9-17H2,1-6H3

Property Name	Value
Molecular Formula	C27H51N3O7
Molecular Weight	529.37
AlogP	0.08
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	18.0
Polar Surface Area	151.33
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C27H51N3O7

Molecular Weight

529.37

AlogP

0.08

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

18.0

Polar Surface Area

151.33

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	51658-23-2
NORMAN SUSDAT
PubChem	103505

Resources

Reference

CAS NUMBER

51658-23-2

NORMAN SUSDAT

PubChem

103505

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-HYDROXYPROPYL)AMINO]METHYL]PHENOL

Structure

Physicochemical Descriptors

Cross References