EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50888638

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50888638


InChI Key	WYLMGXULBMHUDT-UHFFFAOYSA-N
Smiles	CCCCC(CC)COCC(O)COc1ccc(c(O)c1)-c1nc(nc(n1)-c1ccc(C)cc1C)-c1ccc(C)cc1C
InChI	InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3

InChI Key

WYLMGXULBMHUDT-UHFFFAOYSA-N

Smiles

CCCCC(CC)COCC(O)COc1ccc(c(O)c1)-c1nc(nc(n1)-c1ccc(C)cc1C)-c1ccc(C)cc1C

InChI

InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3

Property Name	Value
Molecular Formula	C36H45N3O4
Molecular Weight	583.34
AlogP	7.78
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	97.59
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C36H45N3O4

Molecular Weight

583.34

AlogP

7.78

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

97.59

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	137658-79-8
NORMAN SUSDAT
ChemSpider	10632763.0

Resources

Reference

CAS NUMBER

137658-79-8

NORMAN SUSDAT

ChemSpider

10632763.0

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-[4,6-BIS(2,4-DIMETHYLPHENYL)-1,3,5-TRIAZIN-2-YL]-5-[3-[(2-ETHYLHEXYL)OXY]-2-HYDROXYPROPOXY]-

Structure

Physicochemical Descriptors

Cross References