EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LM19JT6G5K

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LM19JT6G5K


InChI Key	HBJOXQRURQPDEX-MHXMMLMNSA-N
Smiles	CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
InChI	InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1

InChI Key

HBJOXQRURQPDEX-MHXMMLMNSA-N

Smiles

CC[C@@H]1CCN[C@@H](C1)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl

InChI

InChI=1S/C17H31ClN2O5S/c1-4-9-5-6-19-10(7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1

Property Name	Value
Molecular Formula	C17H31Cl1N2O5S1
Molecular Weight	410.16
AlogP	0.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	6.0
Polar Surface Area	114.54
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H31Cl1N2O5S1

Molecular Weight

410.16

AlogP

0.89

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

6.0

Polar Surface Area

114.54

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	79548-73-5
NORMAN SUSDAT
FDA SRS	LM19JT6G5K
PubChem	157385
ChemSpider	138508.0

Resources

Reference

CAS NUMBER

79548-73-5

NORMAN SUSDAT

FDA SRS

LM19JT6G5K

PubChem

157385

ChemSpider

138508.0

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

PIRLIMYCIN

Structure

Physicochemical Descriptors

Cross References