EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30890996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30890996


InChI Key	BDJFQERXSWMBCA-IERUDJENSA-L
Smiles	O=S(=O)([O-])[O-].N=1C=2C=CC=CC2C(C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C1C
InChI	InChI=1/C22H23N2.H2O4S/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h5-14,16H,1-4H3;(H2,1,2,3,4)/q+1;/p-2

InChI Key

BDJFQERXSWMBCA-IERUDJENSA-L

Smiles

O=S(=O)([O-])[O-].N=1C=2C=CC=CC2C(C=CC3=[N+](C=4C=CC=CC4C3(C)C)C)C1C

InChI

InChI=1/C22H23N2.H2O4S/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-5(2,3)4/h5-14,16H,1-4H3;(H2,1,2,3,4)/q+1;/p-2

Property Name	Value
Molecular Formula	C22H23N2
Molecular Weight	411.14
AlogP	3.8
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	95.63
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H23N2

Molecular Weight

411.14

AlogP

3.8

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

95.63

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68845-14-7
NORMAN SUSDAT
PubChem	94642

Resources

Reference

CAS NUMBER

68845-14-7

NORMAN SUSDAT

PubChem

94642

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

1,3,3-TRIMETHYL-2-[2-(2-METHYL-3H-INDOL-3-YL)VINYL]-3H-INDOLIUM HYDROGEN SULPHATE

Structure

Physicochemical Descriptors

Cross References