EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	AX3T512R13
EPA CompTox	DTXSID801043497

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

AX3T512R13

EPA CompTox

DTXSID801043497


InChI Key	UUGYQSGVIHEBQD-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC(=C(C=C1)OP2(=O)OCC3(CO2)COP(=O)(OC3)OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3

InChI Key

UUGYQSGVIHEBQD-UHFFFAOYSA-N

Smiles

CC(C)(C)C1=CC(=C(C=C1)OP2(=O)OCC3(CO2)COP(=O)(OC3)OC4=C(C=C(C=C4)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3

Property Name	Value
Molecular Formula	C33H50O8P2
Molecular Weight	636.3
AlogP	9.63
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	89.52
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H50O8P2

Molecular Weight

636.3

AlogP

9.63

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

89.52

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	97994-11-1
NORMAN SUSDAT
FDA SRS	AX3T512R13
PubChem	14569991

Resources

Reference

CAS NUMBER

97994-11-1

NORMAN SUSDAT

FDA SRS

AX3T512R13

PubChem

14569991

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

BIS(2,4-DI-TERT- BUTYLPHENYL) PENTAERYTHRITOL DIPHOSPHATE

Structure

Physicochemical Descriptors

Cross References