EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	671NV79D7W
EPA CompTox	DTXSID90234918

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

671NV79D7W

EPA CompTox

DTXSID90234918


InChI Key	XXQVAIZNXFCTMK-UHFFFAOYSA-N
Smiles	[NH4+].CCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(cc2)C(C)(C)C)cc1
InChI	InChI=1S/C21H29O4P/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4/h8-15H,7H2,1-6H3,(H,22,23)

InChI Key

XXQVAIZNXFCTMK-UHFFFAOYSA-N

Smiles

[NH4+].CCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(cc2)C(C)(C)C)cc1

InChI

InChI=1S/C21H29O4P/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4/h8-15H,7H2,1-6H3,(H,22,23)

Property Name	Value
Molecular Formula	C21H29O4P1
Molecular Weight	376.18
AlogP	6.23
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H29O4P1

Molecular Weight

376.18

AlogP

6.23

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

55.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85665-52-7
NORMAN SUSDAT
FDA SRS	671NV79D7W
PubChem	3020874
ChemSpider	2287651.0

Resources

Reference

CAS NUMBER

85665-52-7

NORMAN SUSDAT

FDA SRS

671NV79D7W

PubChem

3020874

ChemSpider

2287651.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

AMMONIUM (4-(TERT-BUTYL)PHENYL) (4-(TERT-PENTYL)PHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References