EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70869085

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70869085


InChI Key	WUPCFMITFBVJMS-UHFFFAOYSA-N
Smiles	CN1C(C)(C)CC(CC1(C)C)OC(=O)CC(C(CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChI	InChI=1/C48H86N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-36H,21-30H2,1-20H3

InChI Key

WUPCFMITFBVJMS-UHFFFAOYSA-N

Smiles

CN1C(C)(C)CC(CC1(C)C)OC(=O)CC(C(CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1

InChI

InChI=1/C48H86N4O8/c1-41(2)23-31(24-42(3,4)49(41)17)57-37(53)21-35(39(55)59-33-27-45(9,10)51(19)46(11,12)28-33)36(40(56)60-34-29-47(13,14)52(20)48(15,16)30-34)22-38(54)58-32-25-43(5,6)50(18)44(7,8)26-32/h31-36H,21-30H2,1-20H3

Property Name	Value
Molecular Formula	C48H86N4O8
Molecular Weight	846.64
AlogP	7.78
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	11.0
Polar Surface Area	118.16
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C48H86N4O8

Molecular Weight

846.64

AlogP

7.78

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

11.0

Polar Surface Area

118.16

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	91788-83-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

91788-83-9

NORMAN SUSDAT

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

1,2,3,4-BUTANETETRACARBOXYLIC ACID, 1,2,3,4-TETRAKIS(1,2,2,6,6-PENTAMETHYL-4-PIPERIDINYL) ESTER

Structure

Physicochemical Descriptors

Cross References