| CAS |
CAS registry number |
| Chemical_name |
Chemical Name |
| Smiles |
SMILES structural information |
| AIRPERCENT |
Environmental Partitioning (MacKay) I Air |
| AIRPERCENT3 |
Environmental Partitioning (MacKay) III Air |
| ALGCALC |
Algae (selen.) EC50 mg/l Prediction |
| AOPOH50D |
Atmosph. oxidation (OH) |
| AOPOZDAY |
Atmosph. oxidation (Ozone) |
| BCFBINT |
Bioconcentration logBCF1 (Bintein) |
| BCFSYR |
Bioconcentration logBCF2 (Syracuse) |
| BPN |
Boiling point (C) |
| BPP1 |
Biodegradation I Syracuse BPP Linear |
| BPP2 |
Biodegradation I Syracuse BPP Non-linear |
| BPP3 |
Biodegradation I Syracuse BPP Ultimate |
| BPP4 |
Biodegradation I Syracuse BPP Primary |
| CPMCALC |
CPDB Mouse TD50 mg/kg Prediction |
| CPRCALC |
CPDB Rat TD50 mg/kg Prediction |
| DAPHCALC |
Daphnia m. LC50 mg/l Prediction |
| FATEFLAG |
Intermediate field, ignore |
| GIABSHI |
Intermediate field, ignore |
| GIABSLO |
% G.I. abs. for 1 mg dose |
| HENRY |
Henry’s const. atmm3/Mole |
| HYDRO50PERCENTD |
Hydrolysis |
| LOGKOC |
LogKoc |
| LOGKOW |
LogP oct/water |
| MBPP1 |
Biodegradation I Syracuse MITI Linear |
| MBPP2 |
Biodegradation I Syracuse MITI Non-linear |
| MCFHCALC |
Fath. Minn. LC50 mg/l Prediction |
| MOLWT |
Molecular wt. |
| MPN |
Melting point (C) |
| NPOLBFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein |
| NPOLSFISH |
Lethal Body Burden (Fish) Polar narcosis LC50 mg/l for Syracuse |
| OACUTE_NUM |
Intermediate field, ignore |
| POLARBFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Bintein |
| POLSFISH |
Lethal Body Burden (Fish) Non-polar narcosis LC50 mg/l for Syracuse |
| RBARPOT |
Intermediate field, ignore |
| SATCONMGL |
Max.sat.vap.conc.mg/l@20C |
| SEDPERCENT3 |
Environmental Partitioning (MacKay) III Sediment |
| SEDIMENTPERCENT |
Environmental Partitioning (MacKay) I Sediment |
| SOILPERCENT |
Environmental Partitioning (MacKay) I Soil |
| SOILPERCENT3 |
Environmental Partitioning (MacKay) III Soil |
| SOLMGLH2O |
Solubility mg/l |
| TETRCALC |
Tetrahym p. IG50 mg/l Prediction |
| VAPMMHG |
Vapour press. mmHG |
| WATERPERCENT |
Environmental Partitioning (MacKay) I Water |
| WATERPERCENT3 |
Environmental Partitioning (MacKay) III Water |
| ALGDISC |
Intermediate field, ignore |
| ALGQUAL |
Algae (selen.) EC50 mg/l Domain |
| ARHCALC |
ArH receptor binding Prediction |
| ARHQUAL |
ArH receptor binding Domain |
| CPMDISC |
Intermediate field, ignore |
| CPMQUAL |
CPDB Mouse TD50 mg/kg Domain |
| CPRDISC |
Intermediate field, ignore |
| CPRQUAL |
CPDB Rat TD50 mg/kg Domain |
| DAPHDISC |
Intermediate field, ignore |
| DAPHQUAL |
Daphnia m. LC50 mg/l Domain |
| DERMAL |
Dermal abs mg/cm2/event |
| ECOALG |
Intermediate field, ignore |
| ECODAPH |
Intermediate field, ignore |
| ECOFISH |
Intermediate field, ignore |
| ECOSARCL |
Intermediate field, ignore |
| MCAIRCALC |
Respiratory sensitization Prediction |
| MCAIRQUAL |
Respiratory sensitization Domain |
| MCALCALC |
Skin sensitization Prediction |
| MCALQUAL |
Skin sensitization Domain |
| MCAMCALC |
Ames test Prediction |
| MCAMQUAL |
Ames test Domain |
| MCCMCALC |
Mouse, COMET assay Prediction |
| MCCMQUAL |
Mouse, COMET assay Domain |
| MCCRCALC |
Chrom. Aber. (CHO) Prediction |
| MCCRQUAL |
Chrom. Aber. (CHO) Domain |
| MCDLCALC |
Rodent, Dom. Lethal Prediction |
| MCDLQUAL |
Rodent, Dom. Lethal Domain |
| MCDNCALC |
DNA react. (Ashby fragments) Prediction |
| MCDNQUAL |
DNA react. (Ashby fragments) Domain |
| MCEACALC |
Estrogen receptor binding 1 Prediction |
| MCEAQUAL |
Estrogen receptor binding 1 Domain |
| MCEBCALC |
Estrogen receptor binding 2 Prediction |
| MCEBQUAL |
Estrogen receptor binding 2 Domain |
| MCF1CALC |
FDA Cancer Male Rat Prediction |
| MCF1QUAL |
FDA Cancer Male Rat Domain |
| MCF2CALC |
FDA Cancer Female Rat Prediction |
| MCF2QUAL |
FDA Cancer Female Rat Domain |
| MCF3CALC |
FDA Cancer Male Mouse Prediction |
| MCF3QUAL |
FDA Cancer Male Mouse Domain |
| MCF4CALC |
FDA Cancer Female Mouse Prediction |
| MCF4QUAL |
FDA Cancer Female Mouse Domain |
| MCF5CALC |
CDER Proprietary MR Prediction |
| MCF5QUAL |
CDER Proprietary MR Domain |
| MCF6CALC |
CDER Proprietary FR Prediction |
| MCF6QUAL |
CDER Proprietary FR Domain |
| MCF7CALC |
CDER Proprietary MM Prediction |
| MCF7QUAL |
CDER Proprietary MM Domain |
| MCF8CALC |
CDER Proprietary FM Prediction |
| MCF8QUAL |
CDER Proprietary FM Domain |
| MCFHDISC |
Intermediate field, ignore |
| MCFHQUAL |
Fath. Minn. LC50 mg/l Domain |
| MCHGCALC |
HGPRT (CHO) Prediction |
| MCHGQUAL |
HGPRT (CHO) Domain |
| MCLSCALC |
CPDB Liver specific Prediction |
| MCLSQUAL |
CPDB Liver specific Domain |
| MCML2CALC |
Mouse lymphoma Prediction |
| MCML2QUAL |
Mouse lymphoma Domain |
| MCRPCALC |
Estrogen reporter gene Prediction |
| MCRPQUAL |
Estrogen reporter gene Domain |
| MCS9CALC |
Direct, S-9 (Ames) Prediction |
| MCS9QUAL |
Direct, S-9 (Ames) Domain |
| MCSCCALC |
Mouse, SCE bone m Prediction |
| MCSCQUAL |
Mouse, SCE bone m Domain |
| MCSHCALC |
Cell transform. (SHE) Prediction |
| MCSHQUAL |
Cell transform. (SHE) Domain |
| MCSLCALC |
Dros. SL-Rec. Lethal Prediction |
| MCSLQUAL |
Dros. SL-Rec. Lethal Domain |
| MCTERCALC |
Teratogenicity (FDA TERIS) Prediction |
| MCTERQUAL |
Teratogenicity (FDA TERIS) Domain |
| MCUDCALC |
UDS (Rat hepatocyte) Prediction |
| MCUDQUAL |
UDS (Rat hepatocyte) Domain |
| MITICALC |
Biodegradation II DEPA Multicase READY Prediction |
| MITIQUAL |
Biodegradation II DEPA Multicase READY Domain |
| MN2CALC |
Mouse micronucleus Prediction |
| MN2QUAL |
Mouse micronucleus Domain |
| OACUTE_TXT |
Intermediate field, ignore |
| OLDCSMILES |
Intermediate field, ignore |
| PGBPCALC |
Base-pair (Ames) Prediction |
| PGBPQUAL |
Base-pair (Ames) Domain |
| PGFSCALC |
Frame-shift (Ames) Prediction |
| PGFSQUAL |
Frame-shift (Ames) Domain |
| PGPTCALC |
Rev.>10xCtrl. (Ames) Prediction |
| PGPTQUAL |
Rev.>10xCtrl. (Ames) Domain |
| RBA |
Intermediate field, ignore |
| RBARPRB |
Intermediate field, ignore |
| RBP |
Intermediate field, ignore |
| RTECSCC |
Intermediate field, ignore |
| RULE5 |
Bioavail. (Rule of 5) |
| SKNCALC |
Severe skin irritation Prediction |
| SKNQUAL |
Severe skin irritation Domain |
| T95STR |
Intermediate field, ignore |
| TETRDISC |
Intermediate field, ignore |
| TETRQUAL |
Tetrahym p. IG50 mg/l Domain |
| AFFILIATION |
Intermediate field, ignore |