EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z799LHM79S
EPA CompTox	DTXSID7064788

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z799LHM79S

EPA CompTox

DTXSID7064788


InChI Key	GJBXIPOYHVMPQJ-UHFFFAOYSA-N
Smiles	OCCCCCCCCCCCCCCCCO
InChI	InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

InChI Key

GJBXIPOYHVMPQJ-UHFFFAOYSA-N

Smiles

OCCCCCCCCCCCCCCCCO

InChI

InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

Property Name	Value
Molecular Formula	C16H34O2
Molecular Weight	258.26
AlogP	4.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	15.0
Polar Surface Area	40.46
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H34O2

Molecular Weight

258.26

AlogP

4.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

15.0

Polar Surface Area

40.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	7735-42-4
NORMAN SUSDAT
FDA SRS	Z799LHM79S
PubChem	82184
ChemSpider	74166.0

Resources

Reference

CAS NUMBER

7735-42-4

NORMAN SUSDAT

FDA SRS

Z799LHM79S

PubChem

82184

ChemSpider

74166.0

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

1,16-HEXADECANEDIOL

Structure

Physicochemical Descriptors

Cross References