EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	ZKJZBCSEEXHPKH-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(cc1Sc2cc(c(cc2C)P(c3cc(C)c(Sc4cc(c(O)cc4C)C(C)(C)C)cc3C(C)(C)C)c5cc(CO)c(Sc6cc(c(O)cc6C)C(C)(C)C)cc5C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI=1S/C66H87O4PS3/c1-37-24-49(68)43(61(6,7)8)30-55(37)72-58-33-46(64(15,16)17)52(27-40(58)4)71(53-28-41(5)59(34-47(53)65(18,19)20)73-56-31-44(62(9,10)11)50(69)25-38(56)2)54-29-42(36-67)60(35-48(54)66(21,22)23)74-57-32-45(63(12,13)14)51(70)26-39(57)3/h24-35,67-70H,36H2,1-23H3

InChI Key

ZKJZBCSEEXHPKH-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(cc1Sc2cc(c(cc2C)P(c3cc(C)c(Sc4cc(c(O)cc4C)C(C)(C)C)cc3C(C)(C)C)c5cc(CO)c(Sc6cc(c(O)cc6C)C(C)(C)C)cc5C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C66H87O4PS3/c1-37-24-49(68)43(61(6,7)8)30-55(37)72-58-33-46(64(15,16)17)52(27-40(58)4)71(53-28-41(5)59(34-47(53)65(18,19)20)73-56-31-44(62(9,10)11)50(69)25-38(56)2)54-29-42(36-67)60(35-48(54)66(21,22)23)74-57-32-45(63(12,13)14)51(70)26-39(57)3/h24-35,67-70H,36H2,1-23H3

Property Name	Value
Molecular Formula	C66H87O4P1S3
Molecular Weight	1070.55
AlogP	17.83
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	10.0
Polar Surface Area	80.92
Heavy Atoms	74.0

Property Name

Value

Molecular Formula

C66H87O4P1S3

Molecular Weight

1070.55

AlogP

17.83

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

10.0

Polar Surface Area

80.92

Heavy Atoms

74.0

Resources	Reference
CAS NUMBER	73179-39-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

73179-39-2

NORMAN SUSDAT

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

P,P',P''-[PHOSPHINYLIDYNETRIS[[5-TERT-BUTYL-2-METHYL-4,1-PHENYLENE]THIO]]TRIS[6-TERT-BUTYL-M-CRESOL]

Structure

Physicochemical Descriptors

Cross References