EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2042274

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2042274


InChI Key	OULHAICTILGDPH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1
InChI	InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-26(23-29(13-17-31)14-18-32)28(35)27(22-25)24-30(15-19-33)16-20-34/h21-22,31-35H,2-20,23-24H2,1H3

InChI Key

OULHAICTILGDPH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCc1cc(CN(CCO)CCO)c(O)c(CN(CCO)CCO)c1

InChI

InChI=1S/C28H52N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-25-21-26(23-29(13-17-31)14-18-32)28(35)27(22-25)24-30(15-19-33)16-20-34/h21-22,31-35H,2-20,23-24H2,1H3

Property Name	Value
Molecular Formula	C28H52N2O5
Molecular Weight	496.39
AlogP	3.43
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	23.0
Polar Surface Area	107.63
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H52N2O5

Molecular Weight

496.39

AlogP

3.43

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

23.0

Polar Surface Area

107.63

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	67845-80-1
NORMAN SUSDAT
PubChem	105771
ChemSpider	95328.0

Resources

Reference

CAS NUMBER

67845-80-1

NORMAN SUSDAT

PubChem

105771

ChemSpider

95328.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHENOL, 2,6-BIS[[BIS(2-HYDROXYETHYL)AMINO]METHYL]-4-DODECYL-

Structure

Physicochemical Descriptors

Cross References