EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70724968

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70724968


InChI Key	BWGPMQNKDCPWGG-UHFFFAOYSA-L
Smiles	CCCCCCCCCCCCCCCCCCC(C1=CC(=C(O)C(C)=C1)C(C)(C)C)C(CCCCCCCCCCCCCCCCCC)(C([O-])=O)C([O-])=O
InChI	InChI=1S/C51H92O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(44-41-43(3)47(52)46(42-44)50(4,5)6)51(48(53)54,49(55)56)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,45,52H,7-40H2,1-6H3,(H,53,54)(H,55,56)/p-2

InChI Key

BWGPMQNKDCPWGG-UHFFFAOYSA-L

Smiles

CCCCCCCCCCCCCCCCCCC(C1=CC(=C(O)C(C)=C1)C(C)(C)C)C(CCCCCCCCCCCCCCCCCC)(C([O-])=O)C([O-])=O

InChI

InChI=1S/C51H92O5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45(44-41-43(3)47(52)46(42-44)50(4,5)6)51(48(53)54,49(55)56)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42,45,52H,7-40H2,1-6H3,(H,53,54)(H,55,56)/p-2

Property Name	Value
Molecular Formula	C51H90O5
Molecular Weight	782.68
AlogP	14.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	38.0
Polar Surface Area	100.49
Heavy Atoms	56.0

Property Name

Value

Molecular Formula

C51H90O5

Molecular Weight

782.68

AlogP

14.57

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

38.0

Polar Surface Area

100.49

Heavy Atoms

56.0

Resources	Reference
CAS NUMBER	20297-71-6
NORMAN SUSDAT
PubChem	57375572

Resources

Reference

CAS NUMBER

20297-71-6

NORMAN SUSDAT

PubChem

57375572

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

DIOCTADECYL 3-METHYL-4-HYDROXY-5-TERT-BUTYL BENZYLMALONATE

Structure

Physicochemical Descriptors

Cross References