EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D29X1BO64V
EPA CompTox	DTXSID9060237

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D29X1BO64V

EPA CompTox

DTXSID9060237


InChI Key	KUVAEMGNHJQSMH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC
InChI	InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3

InChI Key

KUVAEMGNHJQSMH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3

Property Name	Value
Molecular Formula	C27H52O5
Molecular Weight	456.38
AlogP	7.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	24.0
Polar Surface Area	72.83
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H52O5

Molecular Weight

456.38

AlogP

7.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

24.0

Polar Surface Area

72.83

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	539-93-5
NORMAN SUSDAT
FDA SRS	D29X1BO64V
PubChem	101758
ChemSpider	91943.0

Resources

Reference

CAS NUMBER

539-93-5

NORMAN SUSDAT

FDA SRS

D29X1BO64V

PubChem

101758

ChemSpider

91943.0

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

1,3-DILAURIN

Structure

Physicochemical Descriptors

Cross References