EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TR62N75RCU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TR62N75RCU


InChI Key	SAXKQSWQZQNNKE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CC(CCC(CC)CC(C)C(CC)CC(C)CCCC(C)CCCCCC)C(C)C
InChI	InChI=1S/C52H104O2/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-29-31-36-52(53)54-40-39-47(9)42-51(44(5)6)38-37-49(13-3)43-48(10)50(14-4)41-46(8)35-32-34-45(7)33-30-18-16-12-2/h44-51H,11-43H2,1-10H3

InChI Key

SAXKQSWQZQNNKE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CC(CCC(CC)CC(C)C(CC)CC(C)CCCC(C)CCCCCC)C(C)C

InChI

InChI=1S/C52H104O2/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-29-31-36-52(53)54-40-39-47(9)42-51(44(5)6)38-37-49(13-3)43-48(10)50(14-4)41-46(8)35-32-34-45(7)33-30-18-16-12-2/h44-51H,11-43H2,1-10H3

Property Name	Value
Molecular Formula	C52H104O2
Molecular Weight	760.8
AlogP	18.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	41.0
Polar Surface Area	26.3
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C52H104O2

Molecular Weight

760.8

AlogP

18.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

41.0

Polar Surface Area

26.3

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	68201-22-9
NORMAN SUSDAT
FDA SRS	TR62N75RCU

Resources

Reference

CAS NUMBER

68201-22-9

NORMAN SUSDAT

FDA SRS

TR62N75RCU

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

OCTADECANOIC ACID, C32-36-BRANCHED ALKYL ESTERS

Structure

Physicochemical Descriptors

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