EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80971683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80971683


InChI Key	IJBWKGHEXLOTPU-UHFFFAOYSA-N
Smiles	O=C(O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChI	InChI=1/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,37,38)

InChI Key

IJBWKGHEXLOTPU-UHFFFAOYSA-N

Smiles

O=C(O)C(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC

InChI

InChI=1/C36H72O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-35(36(37)38)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,37,38)

Property Name	Value
Molecular Formula	C36H72O2
Molecular Weight	536.55
AlogP	13.21
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	33.0
Polar Surface Area	37.3
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C36H72O2

Molecular Weight

536.55

AlogP

13.21

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

33.0

Polar Surface Area

37.3

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	56253-91-9
NORMAN SUSDAT
PubChem	3034389

Resources

Reference

CAS NUMBER

56253-91-9

NORMAN SUSDAT

PubChem

3034389

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

2-HEXADECYLICOSANOIC ACID

Structure

Physicochemical Descriptors

Cross References