EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WCT5PA9SDJ
EPA CompTox	DTXSID8066688

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WCT5PA9SDJ

EPA CompTox

DTXSID8066688


InChI Key	KNZZERRHIZAXIQ-UHFFFAOYSA-N
Smiles	CC(C)(C)c1c(O)ccc(OP(=O)(Oc2cc(c(O)cc2)C(C)(C)C)Oc2cc(c(O)cc2)C(C)(C)C)c1
InChI	InChI=1S/C30H39O7P/c1-28(2,3)22-16-19(10-13-25(22)31)35-38(34,36-20-11-14-26(32)23(17-20)29(4,5)6)37-21-12-15-27(33)24(18-21)30(7,8)9/h10-18,31-33H,1-9H3

InChI Key

KNZZERRHIZAXIQ-UHFFFAOYSA-N

Smiles

CC(C)(C)c1c(O)ccc(OP(=O)(Oc2cc(c(O)cc2)C(C)(C)C)Oc2cc(c(O)cc2)C(C)(C)C)c1

InChI

InChI=1S/C30H39O7P/c1-28(2,3)22-16-19(10-13-25(22)31)35-38(34,36-20-11-14-26(32)23(17-20)29(4,5)6)37-21-12-15-27(33)24(18-21)30(7,8)9/h10-18,31-33H,1-9H3

Property Name	Value
Molecular Formula	C30H39O7P1
Molecular Weight	542.24
AlogP	8.34
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	105.45
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H39O7P1

Molecular Weight

542.24

AlogP

8.34

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

105.45

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	21214-39-1
NORMAN SUSDAT
FDA SRS	WCT5PA9SDJ
PubChem	88826
ChemSpider	80151.0

Resources

Reference

CAS NUMBER

21214-39-1

NORMAN SUSDAT

FDA SRS

WCT5PA9SDJ

PubChem

88826

ChemSpider

80151.0

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

1,4-BENZENEDIOL, 2-(1,1-DIMETHYLETHYL)-, 4,4',4''-PHOSPHATE

Structure

Physicochemical Descriptors

Cross References