EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
EPA CompTox	DTXSID60893197

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

EPA CompTox

DTXSID60893197


InChI Key	XVIOUABUVFGWBZ-UHFFFAOYSA-N
Smiles	O(C=1C=C(C(=CC1C(C)C)CC(C2=CC(=C(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C=C2C)C(C)(C)C)CCC)C)P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC
InChI	InChI=1/C78H144O6P2/c1-13-18-22-26-30-34-38-42-46-50-54-59-79-85(80-60-55-51-47-43-39-35-31-27-23-19-14-2)83-76-63-69(8)72(66-73(76)68(6)7)65-71(58-17-5)74-67-75(78(10,11)12)77(64-70(74)9)84-86(81-61-56-52-48-44-40-36-32-28-24-20-15-3)82-62-57-53-49-45-41-37-33-29-25-21-16-4/h63-64,66-68,71H,13-62,65H2,1-12H3

InChI Key

XVIOUABUVFGWBZ-UHFFFAOYSA-N

Smiles

O(C=1C=C(C(=CC1C(C)C)CC(C2=CC(=C(OP(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC)C=C2C)C(C)(C)C)CCC)C)P(OCCCCCCCCCCCCC)OCCCCCCCCCCCCC

InChI

InChI=1/C78H144O6P2/c1-13-18-22-26-30-34-38-42-46-50-54-59-79-85(80-60-55-51-47-43-39-35-31-27-23-19-14-2)83-76-63-69(8)72(66-73(76)68(6)7)65-71(58-17-5)74-67-75(78(10,11)12)77(64-70(74)9)84-86(81-61-56-52-48-44-40-36-32-28-24-20-15-3)82-62-57-53-49-45-41-37-33-29-25-21-16-4/h63-64,66-68,71H,13-62,65H2,1-12H3

Property Name	Value
Molecular Formula	C78H144O6P2
Molecular Weight	1239.04
AlogP	28.37
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	62.0
Polar Surface Area	55.38
Heavy Atoms	86.0

Property Name

Value

Molecular Formula

C78H144O6P2

Molecular Weight

1239.04

AlogP

28.37

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

62.0

Polar Surface Area

55.38

Heavy Atoms

86.0

Resources	Reference
CAS NUMBER	13003-12-8
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

13003-12-8

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

BUTYLIDENEBIS[2-TERT-BUTYL-5-METHYL-P-PHENYLENE]-P,P,P',P'-TETRATRIDECYLBIS(PHOSPHINE)

Structure

Physicochemical Descriptors

Cross References