EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30993774

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30993774


InChI Key	NROXBDFJNWQMCO-UHFFFAOYSA-N
Smiles	CC1CO1.CC(C)CCCCCCCCCCCCCCCC1CO1
InChI	InChI=1S/C20H40O.C3H6O/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21-20;1-3-2-4-3/h19-20H,3-18H2,1-2H3;3H,2H2,1H3

InChI Key

NROXBDFJNWQMCO-UHFFFAOYSA-N

Smiles

CC1CO1.CC(C)CCCCCCCCCCCCCCCC1CO1

InChI

InChI=1S/C20H40O.C3H6O/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20-18-21-20;1-3-2-4-3/h19-20H,3-18H2,1-2H3;3H,2H2,1H3

Property Name	Value
Molecular Formula	C23H46O2
Molecular Weight	354.35
AlogP	7.3
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	25.06
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C23H46O2

Molecular Weight

354.35

AlogP

7.3

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

25.06

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	73018-31-2
NORMAN SUSDAT
PubChem	44152269

Resources

Reference

CAS NUMBER

73018-31-2

NORMAN SUSDAT

PubChem

44152269

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...

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Last update: Monday, 3 November 2025

OXIRANE, METHYL-, POLYMER WITH OXIRANE, MONOISOOCTADECYL ETHER

Structure

Physicochemical Descriptors

Cross References