EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W097A2S1DU
EPA CompTox	DTXSID20200505

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W097A2S1DU

EPA CompTox

DTXSID20200505


InChI Key	AZCVBVRUYHKWHU-MBNYWOFBSA-N
Smiles	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccc(cc3)O)C(=O)O)C
InChI	InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1

InChI Key

AZCVBVRUYHKWHU-MBNYWOFBSA-N

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccc(cc3)O)C(=O)O)C

InChI

InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/t11-,12+,14-/m1/s1

Property Name	Value
Molecular Formula	C16H18N2O5S1
Molecular Weight	350.09
AlogP	1.41
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	110.43
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H18N2O5S1

Molecular Weight

350.09

AlogP

1.41

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

110.43

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	525-91-7
NORMAN SUSDAT
FDA SRS	W097A2S1DU
PubChem	120720
ChemSpider	107764.0

Resources

Reference

CAS NUMBER

525-91-7

NORMAN SUSDAT

FDA SRS

W097A2S1DU

PubChem

120720

ChemSpider

107764.0

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

PENICILLIN X

Structure

Physicochemical Descriptors

Cross References