EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20905306

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20905306


InChI Key	YGERJSGCMKZWEK-UHFFFAOYSA-N
Smiles	O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC
InChI	InChI=1/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3

InChI Key

YGERJSGCMKZWEK-UHFFFAOYSA-N

Smiles

O=C(OCC(CCCCCC)CCCCCCCC)CCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)CCCCCC

InChI

InChI=1/C52H102O4/c1-5-9-13-17-19-20-21-22-23-24-25-26-31-35-41-47-52(54)56-50(44-38-16-12-8-4)45-39-33-29-27-28-30-34-40-46-51(53)55-48-49(42-36-15-11-7-3)43-37-32-18-14-10-6-2/h49-50H,5-48H2,1-4H3

Property Name	Value
Molecular Formula	C52H102O4
Molecular Weight	790.78
AlogP	17.91
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	47.0
Polar Surface Area	52.6
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C52H102O4

Molecular Weight

790.78

AlogP

17.91

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

47.0

Polar Surface Area

52.6

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	100258-45-5
NORMAN SUSDAT
PubChem	21119042

Resources

Reference

CAS NUMBER

100258-45-5

NORMAN SUSDAT

PubChem

21119042

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...

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Last update: Monday, 3 November 2025

2-HEXYLDECYL 12-[(1-OXOOCTADECYL)OXY]OCTADECANOATE

Structure

Physicochemical Descriptors

Cross References