EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3065033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3065033


InChI Key	NNLQLBLYOHQHCV-UHFFFAOYSA-N
Smiles	CC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
InChI	InChI=1S/C14H24O6S3/c1-14(8-18-11(15)2-5-21,9-19-12(16)3-6-22)10-20-13(17)4-7-23/h21-23H,2-10H2,1H3

InChI Key

NNLQLBLYOHQHCV-UHFFFAOYSA-N

Smiles

CC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

InChI

InChI=1S/C14H24O6S3/c1-14(8-18-11(15)2-5-21,9-19-12(16)3-6-22)10-20-13(17)4-7-23/h21-23H,2-10H2,1H3

Property Name	Value
Molecular Formula	C14H24O6S3
Molecular Weight	384.07
AlogP	1.58
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	78.9
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C14H24O6S3

Molecular Weight

384.07

AlogP

1.58

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

78.9

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	10312-58-0
NORMAN SUSDAT
PubChem	82541
ChemSpider	74492.0

Resources

Reference

CAS NUMBER

10312-58-0

NORMAN SUSDAT

PubChem

82541

ChemSpider

74492.0

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

PROPANOIC ACID, 3-MERCAPTO-, 2-[(3-MERCAPTO-1-OXOPROPOXY)METHYL]-2-METHYL-1,3-PROPANEDIYL ESTER

Structure

Physicochemical Descriptors

Cross References