EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9MQ0P9426V
EPA CompTox	DTXSID30878618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9MQ0P9426V

EPA CompTox

DTXSID30878618


InChI Key	BDQNCUODBJZKIY-NUPPOKJBSA-N
Smiles	COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O
InChI	InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1

InChI Key

BDQNCUODBJZKIY-NUPPOKJBSA-N

Smiles

COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O

InChI

InChI=1S/C22H30O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15-16,19,23H,8-9H2,1-6H3/t10-,12+,13+,15-,16?,19+,21-,22+/m1/s1

Property Name	Value
Molecular Formula	C22H30O6
Molecular Weight	390.2
AlogP	2.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	82.06
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H30O6

Molecular Weight

390.2

AlogP

2.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

82.06

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	76-77-7
NORMAN SUSDAT
FDA SRS	9MQ0P9426V
PubChem	72964
ChemSpider	65780.0

Resources

Reference

CAS NUMBER

76-77-7

NORMAN SUSDAT

FDA SRS

9MQ0P9426V

PubChem

72964

ChemSpider

65780.0

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...

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

Last update: Monday, 3 November 2025

NEOQUASSIN

Structure

Physicochemical Descriptors

Cross References