EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PNI7414YT1
EPA CompTox	DTXSID20938816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PNI7414YT1

EPA CompTox

DTXSID20938816


InChI Key	JQJGGMZIMBGQQY-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCC
InChI	InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-37)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3

InChI Key

JQJGGMZIMBGQQY-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCC(CO)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C36H74O/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36(35-37)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-37H,3-35H2,1-2H3

Property Name	Value
Molecular Formula	C36H74O1
Molecular Weight	522.57
AlogP	13.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	33.0
Polar Surface Area	20.23
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C36H74O1

Molecular Weight

522.57

AlogP

13.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

33.0

Polar Surface Area

20.23

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	17658-63-8
NORMAN SUSDAT
FDA SRS	PNI7414YT1
PubChem	86602
ChemSpider	78109.0

Resources

Reference

CAS NUMBER

17658-63-8

NORMAN SUSDAT

FDA SRS

PNI7414YT1

PubChem

86602

ChemSpider

78109.0

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-EICOSANOL, 2-HEXADECYL-

Structure

Physicochemical Descriptors

Cross References