EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives ; Human Neurotoxin ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	512641US16
EPA CompTox	DTXSID4021391

Keyword(s):

Food Contact Chemicals ; Plastic additives ; Human Neurotoxin ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

512641US16

EPA CompTox

DTXSID4021391


InChI Key	None
Smiles	Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C
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

None

Smiles

Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C

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	C21H21O4P
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

C21H21O4P

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	1330-78-5
NORMAN SUSDAT
FDA SRS	512641US16
PubChem	6529
ChemSpider	6281.0

Resources

Reference

CAS NUMBER

1330-78-5

NORMAN SUSDAT

FDA SRS

512641US16

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(METHYLPHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References