EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Salt-form
UNII	9BO934602W
EPA CompTox	DTXSID9044249

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Salt-form

UNII

9BO934602W

EPA CompTox

DTXSID9044249


InChI Key	SJEZDMHBMZPMME-UHFFFAOYSA-L
Smiles	[Ca++].CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)

InChI Key

SJEZDMHBMZPMME-UHFFFAOYSA-L

Smiles

[Ca++].CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C.CCOP(=O)([O-])Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C17H29O4P/c1-8-21-22(19,20)11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7/h9-10,18H,8,11H2,1-7H3,(H,19,20)

Property Name	Value
Molecular Formula	C17H29O4P1
Molecular Weight	328.18
AlogP	4.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	66.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H29O4P1

Molecular Weight

328.18

AlogP

4.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

66.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	65140-91-2
NORMAN SUSDAT
FDA SRS	9BO934602W
PubChem	102057990
ChemSpider	93248.0

Resources

Reference

CAS NUMBER

65140-91-2

NORMAN SUSDAT

FDA SRS

9BO934602W

PubChem

102057990

ChemSpider

93248.0

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

CALCIUM (3,5-DI-TERT-BUTYL-4-HYDROXYBENZYL MONOETHYL PHOSPHONATE)

Structure

Physicochemical Descriptors

Cross References