EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID3067659

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID3067659


InChI Key	DPZRLVKUOYEOLE-UHFFFAOYSA-N
Smiles	O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CCCCCCCCCCC)C=C2)(C)C)CCCCCCCCCCC
InChI	InChI=1/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3

InChI Key

DPZRLVKUOYEOLE-UHFFFAOYSA-N

Smiles

O=C(OCCOC1=CC=C(C=C1)C(C2=CC=C(OCCOC(=O)CCCCCCCCCCC)C=C2)(C)C)CCCCCCCCCCC

InChI

InChI=1/C43H68O6/c1-5-7-9-11-13-15-17-19-21-23-41(44)48-35-33-46-39-29-25-37(26-30-39)43(3,4)38-27-31-40(32-28-38)47-34-36-49-42(45)24-22-20-18-16-14-12-10-8-6-2/h25-32H,5-24,33-36H2,1-4H3

Property Name	Value
Molecular Formula	C43H68O6
Molecular Weight	680.5
AlogP	11.7
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	30.0
Polar Surface Area	71.06
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C43H68O6

Molecular Weight

680.5

AlogP

11.7

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

30.0

Polar Surface Area

71.06

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	32154-05-5
NORMAN SUSDAT
PubChem	122561

Resources

Reference

CAS NUMBER

32154-05-5

NORMAN SUSDAT

PubChem

122561

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

(ISOPROPYLIDENE)BIS(4,1-PHENYLENEOXYETHYLENE) DILAURATE

Structure

Physicochemical Descriptors

Cross References