EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50935474

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50935474


InChI Key	BPUYDDKNZNJELI-UHFFFAOYSA-N
Smiles	O=C(OCC1(N=C(OC1)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
InChI	InChI=1/C58H111NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-59-58(52-62-55,53-63-56(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-64-57(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3

InChI Key

BPUYDDKNZNJELI-UHFFFAOYSA-N

Smiles

O=C(OCC1(N=C(OC1)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

InChI

InChI=1/C58H111NO5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55-59-58(52-62-55,53-63-56(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-64-57(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-54H2,1-3H3

Property Name	Value
Molecular Formula	C58H111NO5
Molecular Weight	901.85
AlogP	19.02
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	52.0
Polar Surface Area	74.19
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C58H111NO5

Molecular Weight

901.85

AlogP

19.02

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

52.0

Polar Surface Area

74.19

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	15655-33-1
NORMAN SUSDAT
PubChem	95104

Resources

Reference

CAS NUMBER

15655-33-1

NORMAN SUSDAT

PubChem

95104

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

(2-HEPTADECYL(5H)-OXAZOL-4-YLIDENE)BIS(METHYLENE) DISTEARATE

Structure

Physicochemical Descriptors

Cross References