EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID60987520

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID60987520


InChI Key	MUFXXMQTWRJKIV-UHFFFAOYSA-N
Smiles	OCC1CO1.CCCCCCCCCC1=CC=CC=C1O
InChI	InChI=1S/C15H24O.C3H6O2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;4-1-3-2-5-3/h9-10,12-13,16H,2-8,11H2,1H3;3-4H,1-2H2

InChI Key

MUFXXMQTWRJKIV-UHFFFAOYSA-N

Smiles

OCC1CO1.CCCCCCCCCC1=CC=CC=C1O

InChI

InChI=1S/C15H24O.C3H6O2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;4-1-3-2-5-3/h9-10,12-13,16H,2-8,11H2,1H3;3-4H,1-2H2

Property Name	Value
Molecular Formula	C18H30O3
Molecular Weight	294.22
AlogP	4.06
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	52.99
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C18H30O3

Molecular Weight

294.22

AlogP

4.06

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

52.99

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	68072-38-8
NORMAN SUSDAT
PubChem	155013

Resources

Reference

CAS NUMBER

68072-38-8

NORMAN SUSDAT

PubChem

155013

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

OXIRANEMETHANOL, POLYMER WITH NONYLPHENOL

Structure

Physicochemical Descriptors

Cross References