EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5058806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5058806


InChI Key	POFMQEVZKZVAPQ-UHFFFAOYSA-N
Smiles	CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12
InChI	InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

InChI Key

POFMQEVZKZVAPQ-UHFFFAOYSA-N

Smiles

CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc23)c2cc(O)c(O)cc12

InChI

InChI=1S/C21H24O4/c1-19(2)9-21(13-7-17(24)15(22)5-11(13)19)10-20(3,4)12-6-16(23)18(25)8-14(12)21/h5-8,22-25H,9-10H2,1-4H3

Property Name	Value
Molecular Formula	C21H24O4
Molecular Weight	340.17
AlogP	4.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Polar Surface Area	80.92
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H24O4

Molecular Weight

340.17

AlogP

4.16

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Polar Surface Area

80.92

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	122465-36-5
NORMAN SUSDAT
PubChem	66162
ChemSpider	59549.0

Resources

Reference

CAS NUMBER

122465-36-5

NORMAN SUSDAT

PubChem

66162

ChemSpider

59549.0

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

1,1'-SPIROBI[1H-INDENE]-5,5',6,6'-TETROL, 2,2',3,3'-TETRAHYDRO-3,3,3',3'-TETRAMETHYL-

Structure

Physicochemical Descriptors

Cross References