EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00894820

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00894820


InChI Key	QDSWELIUCPGYMD-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1C(C)(C)C)CC=2C(OC)=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI=1/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3

InChI Key

QDSWELIUCPGYMD-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1C(C)(C)C)CC=2C(OC)=C(C(=C(C2C)CC=3C=C(C(O)=C(C3)C(C)(C)C)C(C)(C)C)C)CC=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1/C54H78O4/c1-31-36(22-33-25-39(49(3,4)5)45(55)40(26-33)50(6,7)8)32(2)38(24-35-29-43(53(15,16)17)47(57)44(30-35)54(18,19)20)48(58-21)37(31)23-34-27-41(51(9,10)11)46(56)42(28-34)52(12,13)14/h25-30,55-57H,22-24H2,1-21H3

Property Name	Value
Molecular Formula	C54H78O4
Molecular Weight	790.59
AlogP	13.99
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	69.92
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C54H78O4

Molecular Weight

790.59

AlogP

13.99

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

69.92

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	24564-79-2
NORMAN SUSDAT
PubChem	71436346

Resources

Reference

CAS NUMBER

24564-79-2

NORMAN SUSDAT

PubChem

71436346

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

4,4',4''-[(2-METHOXY-4,6-DIMETHYLBENZENE-1,3,5-TRIYL)TRIS(METHYLENE)]TRIS[2,6-DI-TERT-BUTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References