EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6246WH0S1O
EPA CompTox	DTXSID50236034

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6246WH0S1O

EPA CompTox

DTXSID50236034


InChI Key	QULKGELYPOJSLP-WCABBAIRSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C
InChI	InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1

InChI Key

QULKGELYPOJSLP-WCABBAIRSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C

InChI

InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11-/m1/s1

Property Name	Value
Molecular Formula	C13H18N2O4S2
Molecular Weight	330.07
AlogP	1.38
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	90.2
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C13H18N2O4S2

Molecular Weight

330.07

AlogP

1.38

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

90.2

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	87-09-2
NORMAN SUSDAT
FDA SRS	6246WH0S1O
PubChem	71365
ChemSpider	64462.0

Resources

Reference

CAS NUMBER

87-09-2

NORMAN SUSDAT

FDA SRS

6246WH0S1O

PubChem

71365

ChemSpider

64462.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ALMECILLIN

Structure

Physicochemical Descriptors

Cross References