EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	TTN62ITH9I
EPA CompTox	DTXSID6073239

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

TTN62ITH9I

EPA CompTox

DTXSID6073239


InChI Key	MFLVZFXCSKVCSH-URBRKQAFSA-N
Smiles	Cl.COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34
InChI	InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1

InChI Key

MFLVZFXCSKVCSH-URBRKQAFSA-N

Smiles

Cl.COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34

InChI

InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1

Property Name	Value
Molecular Formula	C22H24ClNO7
Molecular Weight	449.12
AlogP	3.3
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	4.0
Polar Surface Area	75.69
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H24ClNO7

Molecular Weight

449.12

AlogP

3.3

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

4.0

Polar Surface Area

75.69

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	912-60-7
NORMAN SUSDAT
FDA SRS	TTN62ITH9I
PubChem	442329
ChemSpider	390784.0

Resources

Reference

CAS NUMBER

912-60-7

NORMAN SUSDAT

FDA SRS

TTN62ITH9I

PubChem

442329

ChemSpider

390784.0

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

NOSCAPINE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References