EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID1048756

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID1048756


InChI Key	UHSXRTHJCJGEKG-UQKRIMTDSA-N
Smiles	[Cl-].OC=1C=C2C(=CC1O)C(CC3=CC(OC)=C(OC)C(OC)=C3)[NH2+]CC2
InChI	InChI=1/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H

InChI Key

UHSXRTHJCJGEKG-UQKRIMTDSA-N

Smiles

[Cl-].OC=1C=C2C(=CC1O)C(CC3=CC(OC)=C(OC)C(OC)=C3)[NH2+]CC2

InChI

InChI=1/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H

Property Name	Value
Molecular Formula	C19H23NO5
Molecular Weight	381.13
AlogP	2.97
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	80.18
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C19H23NO5

Molecular Weight

381.13

AlogP

2.97

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

80.18

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	18559-59-6
NORMAN SUSDAT
PubChem	5581

Resources

Reference

CAS NUMBER

18559-59-6

NORMAN SUSDAT

PubChem

5581

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

(S)-1,2,3,4-TETRAHYDRO-6,7-DIHYDROXY-1-(3,4,5-TRIMETHOXYBENZYL)ISOQUINOLINIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References