EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40928714

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40928714


InChI Key	BMHHAKYFQUVKJF-UHFFFAOYSA-N
Smiles	O(C1=CC(=CC=C1C(C)(C)C)C)P(OC2=CC(=CC=C2C(C)(C)C)C)OC3=CC(=CC=C3C(C)(C)C)C
InChI	InChI=1/C33H45O3P/c1-22-13-16-25(31(4,5)6)28(19-22)34-37(35-29-20-23(2)14-17-26(29)32(7,8)9)36-30-21-24(3)15-18-27(30)33(10,11)12/h13-21H,1-12H3

InChI Key

BMHHAKYFQUVKJF-UHFFFAOYSA-N

Smiles

O(C1=CC(=CC=C1C(C)(C)C)C)P(OC2=CC(=CC=C2C(C)(C)C)C)OC3=CC(=CC=C3C(C)(C)C)C

InChI

InChI=1/C33H45O3P/c1-22-13-16-25(31(4,5)6)28(19-22)34-37(35-29-20-23(2)14-17-26(29)32(7,8)9)36-30-21-24(3)15-18-27(30)33(10,11)12/h13-21H,1-12H3

Property Name	Value
Molecular Formula	C33H45O3P
Molecular Weight	520.31
AlogP	10.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H45O3P

Molecular Weight

520.31

AlogP

10.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	13468-92-3
NORMAN SUSDAT
PubChem	83504

Resources

Reference

CAS NUMBER

13468-92-3

NORMAN SUSDAT

PubChem

83504

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

TRIS(6-TERT-BUTYL-M-TOLYL) PHOSPHITE

Structure

Physicochemical Descriptors

Cross References