EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID801002176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID801002176


InChI Key	TWOMLFAUCLQOOH-UHFFFAOYSA-N
Smiles	OC=1C=C(C(O)=C(C1CN2CCCCC2)CN3CCCCC3)CN4CCCCC4
InChI	InChI=1/C24H39N3O2/c28-23-16-20(17-25-10-4-1-5-11-25)24(29)22(19-27-14-8-3-9-15-27)21(23)18-26-12-6-2-7-13-26/h16,28-29H,1-15,17-19H2

InChI Key

TWOMLFAUCLQOOH-UHFFFAOYSA-N

Smiles

OC=1C=C(C(O)=C(C1CN2CCCCC2)CN3CCCCC3)CN4CCCCC4

InChI

InChI=1/C24H39N3O2/c28-23-16-20(17-25-10-4-1-5-11-25)24(29)22(19-27-14-8-3-9-15-27)21(23)18-26-12-6-2-7-13-26/h16,28-29H,1-15,17-19H2

Property Name	Value
Molecular Formula	C24H39N3O2
Molecular Weight	401.3
AlogP	4.06
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	50.18
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H39N3O2

Molecular Weight

401.3

AlogP

4.06

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

50.18

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	81741-29-9
NORMAN SUSDAT
PubChem	3019011

Resources

Reference

CAS NUMBER

81741-29-9

NORMAN SUSDAT

PubChem

3019011

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

2,3,5-TRIS(PIPERIDINOMETHYL)HYDROQUINONE

Structure

Physicochemical Descriptors

Cross References