EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	CILQGDJCXHLODI-UHFFFAOYSA-N
Smiles	CCN(CC)C1=CC2Oc3cc(N(CC)CC)c(C)cc3C(=C2C=C1C)c1ccccc1C(=O)OC
InChI	InChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1

InChI Key

CILQGDJCXHLODI-UHFFFAOYSA-N

Smiles

CCN(CC)C1=CC2Oc3cc(N(CC)CC)c(C)cc3C(=C2C=C1C)c1ccccc1C(=O)OC

InChI

InChI=1S/C31H38N2O3/c1-8-32(9-2)26-18-28-24(16-20(26)5)30(22-14-12-13-15-23(22)31(34)35-7)25-17-21(6)27(19-29(25)36-28)33(10-3)11-4/h12-19,28H,8-11H2,1-7H3/t28-/m0/s1

Property Name	Value
Molecular Formula	C31H38N2O3
Molecular Weight	486.29
AlogP	6.38
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	8.0
Polar Surface Area	42.01
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H38N2O3

Molecular Weight

486.29

AlogP

6.38

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

8.0

Polar Surface Area

42.01

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85959-61-1
NORMAN SUSDAT
ChemSpider	2342895.0

Resources

Reference

CAS NUMBER

85959-61-1

NORMAN SUSDAT

ChemSpider

2342895.0

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

XANTHYLIUM, 3,6-BIS(ETHYLAMINO)-9-[2-(METHOXYCARBONYL)PHENYL]-2,7-DIMETHYL-, MOLYBDATETUNGSTATEPHOSPHATE

Structure

Physicochemical Descriptors

Cross References