EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	5149JKD098
EPA CompTox	DTXSID5052676

Keyword(s):

Indoor Environment Substances ; Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

5149JKD098

EPA CompTox

DTXSID5052676


InChI Key	BOSMZFBHAYFUBJ-UHFFFAOYSA-N
Smiles	Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChI	InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

InChI Key

BOSMZFBHAYFUBJ-UHFFFAOYSA-N

Smiles

Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1

InChI

InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

Property Name	Value
Molecular Formula	C21H21O4P1
Molecular Weight	368.12
AlogP	6.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	44.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H21O4P1

Molecular Weight

368.12

AlogP

6.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

44.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	78-32-0
NORMAN SUSDAT
FDA SRS	5149JKD098
PubChem	6529
ChemSpider	6281.0

Resources

Reference

CAS NUMBER

78-32-0

NORMAN SUSDAT

FDA SRS

5149JKD098

PubChem

6529

ChemSpider

6281.0

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...

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

Last update: Monday, 3 November 2025

TRIS(4-METHYLPHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References