EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1H07JK4G0C
EPA CompTox	DTXSID60884343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1H07JK4G0C

EPA CompTox

DTXSID60884343


InChI Key	BTOOAFQCTJZDRC-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCC(O)CO
InChI	InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3

InChI Key

BTOOAFQCTJZDRC-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCC(O)CO

InChI

InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3

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	14.0
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

14.0

Polar Surface Area

40.46

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	6920-24-7
NORMAN SUSDAT
FDA SRS	1H07JK4G0C
PubChem	98037
ChemSpider	88510.0

Resources

Reference

CAS NUMBER

6920-24-7

NORMAN SUSDAT

FDA SRS

1H07JK4G0C

PubChem

98037

ChemSpider

88510.0

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

1,2-HEXADECANEDIOL

Structure

Physicochemical Descriptors

Cross References