EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80195201

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80195201


InChI Key	KHQWPNQLSKDWAR-CABCVRRESA-N
Smiles	COc1ccc(cc1)[C@H](Sc1c(N)cccc1)[C@@H](O)C(=O)O
InChI	InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15+/m1/s1

InChI Key

KHQWPNQLSKDWAR-CABCVRRESA-N

Smiles

COc1ccc(cc1)[C@H](Sc1c(N)cccc1)[C@@H](O)C(=O)O

InChI

InChI=1S/C16H17NO4S/c1-21-11-8-6-10(7-9-11)15(14(18)16(19)20)22-13-5-3-2-4-12(13)17/h2-9,14-15,18H,17H2,1H3,(H,19,20)/t14-,15+/m1/s1

Property Name	Value
Molecular Formula	C16H17N1O4S1
Molecular Weight	319.09
AlogP	2.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	92.78
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H17N1O4S1

Molecular Weight

319.09

AlogP

2.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

92.78

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	42399-48-4
NORMAN SUSDAT
PubChem	6451869
ChemSpider	4954321.0

Resources

Reference

CAS NUMBER

42399-48-4

NORMAN SUSDAT

PubChem

6451869

ChemSpider

4954321.0

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

(S-(R,R))-3-((O-AMINOPHENYL)THIO)-3-(P-METHOXYPHENYL)LACTIC ACID

Structure

Physicochemical Descriptors

Cross References

(S-(R*,R*))-3-((O-AMINOPHENYL)THIO)-3-(P-METHOXYPHENYL)LACTIC ACID

Structure

Physicochemical Descriptors

Cross References

(S-(R,R))-3-((O-AMINOPHENYL)THIO)-3-(P-METHOXYPHENYL)LACTIC ACID