EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30894691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30894691


InChI Key	FIAOEEIGYNLOMC-UHFFFAOYSA-N
Smiles	O=C(OC(C(=O)OCC(OC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C
InChI	InChI=1/C63H116O12/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(72-54(4)64)61(67)70-52-57(75-63(69)60(74-56(6)66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)53-71-62(68)59(73-55(5)65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h57-60H,7-53H2,1-6H3

InChI Key

FIAOEEIGYNLOMC-UHFFFAOYSA-N

Smiles

O=C(OC(C(=O)OCC(OC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)COC(=O)C(OC(=O)C)CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC)C

InChI

InChI=1/C63H116O12/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(72-54(4)64)61(67)70-52-57(75-63(69)60(74-56(6)66)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)53-71-62(68)59(73-55(5)65)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h57-60H,7-53H2,1-6H3

Property Name	Value
Molecular Formula	C63H116O12
Molecular Weight	1064.85
AlogP	17.39
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	56.0
Polar Surface Area	157.8
Heavy Atoms	75.0

Property Name

Value

Molecular Formula

C63H116O12

Molecular Weight

1064.85

AlogP

17.39

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

56.0

Polar Surface Area

157.8

Heavy Atoms

75.0

Resources	Reference
CAS NUMBER	27233-00-7
NORMAN SUSDAT
PubChem	21119723

Resources

Reference

CAS NUMBER

27233-00-7

NORMAN SUSDAT

PubChem

21119723

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

OCTADECANOIC ACID, (ACETYLOXY)-, 1,1',1''-(1,2,3-PROPANETRIYL) ESTER

Structure

Physicochemical Descriptors

Cross References