EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C375NB9ZMJ
EPA CompTox	DTXSID9071391

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C375NB9ZMJ

EPA CompTox

DTXSID9071391


InChI Key	QFMCXXKXMZKMLW-UHFFFAOYSA-N
Smiles	CCCCCCC1(C)Oc2c(O1)cccc2
InChI	InChI=1S/C14H20O2/c1-3-4-5-8-11-14(2)15-12-9-6-7-10-13(12)16-14/h6-7,9-10H,3-5,8,11H2,1-2H3

InChI Key

QFMCXXKXMZKMLW-UHFFFAOYSA-N

Smiles

CCCCCCC1(C)Oc2c(O1)cccc2

InChI

InChI=1S/C14H20O2/c1-3-4-5-8-11-14(2)15-12-9-6-7-10-13(12)16-14/h6-7,9-10H,3-5,8,11H2,1-2H3

Property Name	Value
Molecular Formula	C14H20O2
Molecular Weight	220.15
AlogP	4.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	18.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H20O2

Molecular Weight

220.15

AlogP

4.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

18.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	68298-48-6
NORMAN SUSDAT
FDA SRS	C375NB9ZMJ
PubChem	96381
ChemSpider	87004.0

Resources

Reference

CAS NUMBER

68298-48-6

NORMAN SUSDAT

FDA SRS

C375NB9ZMJ

PubChem

96381

ChemSpider

87004.0

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

1,3-BENZODIOXOLE, 2-HEXYL-2-METHYL-

Structure

Physicochemical Descriptors

Cross References