EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40724718

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40724718


InChI Key	XIGOSJBUBGZVSV-UHFFFAOYSA-N
Smiles	CCCCCCC(C)(C)C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(C)CCCCCC)Cc1ccccc1
InChI	InChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3

InChI Key

XIGOSJBUBGZVSV-UHFFFAOYSA-N

Smiles

CCCCCCC(C)(C)C(=O)OCC(O)CN(CC(O)COC(=O)C(C)(C)CCCCCC)Cc1ccccc1

InChI

InChI=1S/C33H57NO6/c1-7-9-11-16-20-32(3,4)30(37)39-25-28(35)23-34(22-27-18-14-13-15-19-27)24-29(36)26-40-31(38)33(5,6)21-17-12-10-8-2/h13-15,18-19,28-29,35-36H,7-12,16-17,20-26H2,1-6H3

Property Name	Value
Molecular Formula	C33H57N1O6
Molecular Weight	563.42
AlogP	6.29
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	96.3
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C33H57N1O6

Molecular Weight

563.42

AlogP

6.29

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

96.3

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	172964-15-7
NORMAN SUSDAT
PubChem	57370546
ChemSpider	57510065.0

Resources

Reference

CAS NUMBER

172964-15-7

NORMAN SUSDAT

PubChem

57370546

ChemSpider

57510065.0

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

(BENZYLAZANEDIYL)BIS(2-HYDROXYPROPANE-3,1-DIYL) BIS(2,2-DIMETHYLOCTANOATE)

Structure

Physicochemical Descriptors

Cross References