EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XO7ECC3647
EPA CompTox	DTXSID40888147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XO7ECC3647

EPA CompTox

DTXSID40888147


InChI Key	DEMBLPGWNXUBIQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC
InChI	InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27-29)25-23-21-19-17-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3

InChI Key

DEMBLPGWNXUBIQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCC(CO)CCCCCCCCCCCC

InChI

InChI=1S/C28H58O/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27-29)25-23-21-19-17-14-12-10-8-6-4-2/h28-29H,3-27H2,1-2H3

Property Name	Value
Molecular Formula	C28H58O1
Molecular Weight	410.45
AlogP	10.0
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	25.0
Polar Surface Area	20.23
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C28H58O1

Molecular Weight

410.45

AlogP

10.0

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

25.0

Polar Surface Area

20.23

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	72388-18-2
NORMAN SUSDAT
FDA SRS	XO7ECC3647
PubChem	3018340
ChemSpider	2285895.0

Resources

Reference

CAS NUMBER

72388-18-2

NORMAN SUSDAT

FDA SRS

XO7ECC3647

PubChem

3018340

ChemSpider

2285895.0

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-HEXADECANOL, 2-DODECYL-

Structure

Physicochemical Descriptors

Cross References