EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TC8UDT63SE
EPA CompTox	DTXSID70233646

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TC8UDT63SE

EPA CompTox

DTXSID70233646


InChI Key	FPIUEVPELBLXGL-UHFFFAOYSA-N
Smiles	O=P(OC=1C=CC=CC1CCC)(OC=2C=CC=CC2CCC)OC=3C=CC=CC3CCC
InChI	InChI=1/C27H33O4P/c1-4-13-22-16-7-10-19-25(22)29-32(28,30-26-20-11-8-17-23(26)14-5-2)31-27-21-12-9-18-24(27)15-6-3/h7-12,16-21H,4-6,13-15H2,1-3H3

InChI Key

FPIUEVPELBLXGL-UHFFFAOYSA-N

Smiles

O=P(OC=1C=CC=CC1CCC)(OC=2C=CC=CC2CCC)OC=3C=CC=CC3CCC

InChI

InChI=1/C27H33O4P/c1-4-13-22-16-7-10-19-25(22)29-32(28,30-26-20-11-8-17-23(26)14-5-2)31-27-21-12-9-18-24(27)15-6-3/h7-12,16-21H,4-6,13-15H2,1-3H3

Property Name	Value
Molecular Formula	C27H33O4P
Molecular Weight	452.21
AlogP	8.19
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	44.76
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C27H33O4P

Molecular Weight

452.21

AlogP

8.19

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

44.76

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	84642-70-6
NORMAN SUSDAT
FDA SRS	TC8UDT63SE
PubChem	96337

Resources

Reference

CAS NUMBER

84642-70-6

NORMAN SUSDAT

FDA SRS

TC8UDT63SE

PubChem

96337

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(2-PROPYLPHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References