EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Industrial Chemicals ; Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID20893779

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Industrial Chemicals ; Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID20893779


InChI Key	AZSKHRTUXHLAHS-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC(=C(OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C
InChI	InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3

InChI Key

AZSKHRTUXHLAHS-UHFFFAOYSA-N

Smiles

CC(C)(C)C1=CC(=C(OP(=O)(OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)OC2=C(C=C(C=C2)C(C)(C)C)C(C)(C)C)C=C1)C(C)(C)C

InChI

InChI=1S/C42H63O4P/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)44-47(43,45-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)46-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3

Property Name	Value
Molecular Formula	C42H63O4P
Molecular Weight	662.45
AlogP	13.12
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	47.0

Property Name

Value

Molecular Formula

C42H63O4P

Molecular Weight

662.45

AlogP

13.12

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

47.0

Resources	Reference
CAS NUMBER	95906-11-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

95906-11-9

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TRIS(2,4-DI-TERT-BUTYLPHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References