EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QSN5NVM25L
EPA CompTox	DTXSID3066683

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QSN5NVM25L

EPA CompTox

DTXSID3066683


InChI Key	NMZURFAPYNEBQQ-UHFFFAOYSA-N
Smiles	CC(C)(C)c1ccc(OP(O)(=O)Oc2ccc(cc2)C(C)(C)C)cc1
InChI	InChI=1S/C20H27O4P/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3,(H,21,22)

InChI Key

NMZURFAPYNEBQQ-UHFFFAOYSA-N

Smiles

CC(C)(C)c1ccc(OP(O)(=O)Oc2ccc(cc2)C(C)(C)C)cc1

InChI

InChI=1S/C20H27O4P/c1-19(2,3)15-7-11-17(12-8-15)23-25(21,22)24-18-13-9-16(10-14-18)20(4,5)6/h7-14H,1-6H3,(H,21,22)

Property Name	Value
Molecular Formula	C20H27O4P1
Molecular Weight	362.16
AlogP	5.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H27O4P1

Molecular Weight

362.16

AlogP

5.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	21150-89-0
NORMAN SUSDAT
FDA SRS	QSN5NVM25L
PubChem	82671
ChemSpider	74604.0

Resources

Reference

CAS NUMBER

21150-89-0

NORMAN SUSDAT

FDA SRS

QSN5NVM25L

PubChem

82671

ChemSpider

74604.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4-(1,1-DIMETHYLETHYL)-, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References